4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide

C29H35F3N2O2 — CID 161114724

IUPAC4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
SMILESCCC(C)(C)C(=O)N(C)Cc1ccc(F)cc1.CNCc1ccc(F)cc1.O=Cc1ccc(F)cc1
InChIInChI=1S/C14H20FNO.C8H10FN.C7H5FO/c1-5-14(2,3)13(17)16(4)10-11-6-8-12(15)9-7-11;1-10-6-7-2-4-8(9)5-3-7;8-7-3-1-6(5-9)2-4-7/h6-9H,5,10H2,1-4H3;2-5,10H,6H2,1H3;1-5H
InChIKeyUKDVTPZMYYEFCW-UHFFFAOYSA-N
MW500.61 g/mol
LogP6.40
Rot. Bonds7

About 4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide

4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide (PubChem CID 161114724) has the molecular formula C29H35F3N2O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide.

Molecular Properties

Compound Name4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
PubChem CID161114724
Molecular FormulaC29H35F3N2O2
Molecular Weight500.61 g/mol
Exact Mass500.27
IUPAC Name4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
SMILESCCC(C)(C)C(=O)N(C)Cc1ccc(F)cc1.CNCc1ccc(F)cc1.O=Cc1ccc(F)cc1
InChIInChI=1S/C14H20FNO.C8H10FN.C7H5FO/c1-5-14(2,3)13(17)16(4)10-11-6-8-12(15)9-7-11;1-10-6-7-2-4-8(9)5-3-7;8-7-3-1-6(5-9)2-4-7/h6-9H,5,10H2,1-4H3;2-5,10H,6H2,1H3;1-5H
InChIKeyUKDVTPZMYYEFCW-UHFFFAOYSA-N
XLogP6.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[(4-fluorophenyl)methyl]-N,2-dimethylbutanamide
CID 114291206
4-(ethylaminomethyl)benzaldehyde
CID 87956656
N-[(4-fluorophenyl)methyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604549
N-[(4-fluorophenyl)methyl]-N-[4-[4-(methylaminomethyl)phenyl]cyclohexyl]acetamide
CID 19381473
N-(4-formylphenyl)-2,2-dimethylbutanamide
CID 89484843
3-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 39242618
2-[[(4-fluorophenyl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid
CID 62821658
N-[(4-ethylphenyl)methyl]-2-[(4-fluorophenyl)methylcarbamoylamino]-N-methylacetamide
CID 38045516
5-[dimethylaminosulfanyl(methyl)amino]-4-ethenyl-2-hydroxy-6-methyl-3-(methylideneamino)benzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine
CID 143334282
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
N-[(4-ethylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62735212
N'-benzyl-N-[(4-fluorophenyl)methyl]-N'-methylbut-2-enediamide
CID 73386163

Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide?
The IUPAC name of 4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide (CID 161114724) is 4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide.
What is the SMILES notation for 4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide?
The canonical SMILES for 4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide is CCC(C)(C)C(=O)N(C)Cc1ccc(F)cc1.CNCc1ccc(F)cc1.O=Cc1ccc(F)cc1.
What is the InChIKey of 4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide?
The InChIKey is UKDVTPZMYYEFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO.C8H10FN.C7H5FO/c1-5-14(2,3)13(17)16(4)10-11-6-8-12(15)9-7-11;1-10-6-7-2-4-8(9)5-3-7;8-7-3-1-6(5-9)2-4-7/h6-9H,5,10H2,1-4H3;2-5,10H,6H2,1H3;1-5H.
What are the key properties of 4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide?
4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide has a molecular weight of 500.61 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzaldehyde;1-(4-fluorophenyl)-N-methylmethanamine;N-[(4-fluorophenyl)methyl]-N,2,2-trimethylbutanamide is sourced from PubChem (CID 161114724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).