3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine

C28H37F5N4O3 — CID 144669622

IUPAC3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
SMILESCNCc1ccc(F)c(OC)c1.NC(N)=NC(=O)Cc1ccc(F)c(C(F)(F)F)c1.O=CCCC1CCCCC1
InChIInChI=1S/C10H9F4N3O.C9H12FNO.C9H16O/c11-7-2-1-5(3-6(7)10(12,13)14)4-8(18)17-9(15)16;1-11-6-7-3-4-8(10)9(5-7)12-2;10-8-4-7-9-5-2-1-3-6-9/h1-3H,4H2,(H4,15,16,17,18);3-5,11H,6H2,1-2H3;8-9H,1-7H2
InChIKeyJQXQWIVYQVXBFG-UHFFFAOYSA-N
MW572.62 g/mol
LogP5.29
Rot. Bonds8

About 3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine

3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine (PubChem CID 144669622) has the molecular formula C28H37F5N4O3 and a molecular weight of 572.62 g/mol. Its IUPAC name is 3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
PubChem CID144669622
Molecular FormulaC28H37F5N4O3
Molecular Weight572.62 g/mol
Exact Mass572.28
IUPAC Name3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
SMILESCNCc1ccc(F)c(OC)c1.NC(N)=NC(=O)Cc1ccc(F)c(C(F)(F)F)c1.O=CCCC1CCCCC1
InChIInChI=1S/C10H9F4N3O.C9H12FNO.C9H16O/c11-7-2-1-5(3-6(7)10(12,13)14)4-8(18)17-9(15)16;1-11-6-7-3-4-8(10)9(5-7)12-2;10-8-4-7-9-5-2-1-3-6-9/h1-3H,4H2,(H4,15,16,17,18);3-5,11H,6H2,1-2H3;8-9H,1-7H2
InChIKeyJQXQWIVYQVXBFG-UHFFFAOYSA-N
XLogP5.29
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane
CID 144669611
3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 144669501
3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(2,4,6-trifluorophenyl)acetamide
CID 144669466
3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane
CID 144669418
3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide
CID 144669475
ethane;1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 145483743
4-(3-cyclohexylpropyl)-1-fluoro-2-methoxybenzene
CID 144669521
N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal
CID 144669552
2-[[amino-[[2-(3-cyanophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
CID 123816638
1-[4-cycloheptyloxy-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 82925757
(2R)-2-[[2-[2-bromo-4-(trifluoromethyl)phenyl]acetyl]-carbamimidoylamino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
CID 90286040
1-[3-methoxy-4-(trifluoromethyl)phenyl]-N-methylmethanamine;hydrochloride
CID 155970638

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine?
The IUPAC name of 3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine (CID 144669622) is 3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine is CNCc1ccc(F)c(OC)c1.NC(N)=NC(=O)Cc1ccc(F)c(C(F)(F)F)c1.O=CCCC1CCCCC1.
What is the InChIKey of 3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine?
The InChIKey is JQXQWIVYQVXBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3O.C9H12FNO.C9H16O/c11-7-2-1-5(3-6(7)10(12,13)14)4-8(18)17-9(15)16;1-11-6-7-3-4-8(10)9(5-7)12-2;10-8-4-7-9-5-2-1-3-6-9/h1-3H,4H2,(H4,15,16,17,18);3-5,11H,6H2,1-2H3;8-9H,1-7H2.
What are the key properties of 3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine?
3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine has a molecular weight of 572.62 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 144669622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).