4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde

C15H18F3NO2 — CID 114950069

IUPAC4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde
SMILESCN(CC1(O)CCCC1)c1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO2/c1-19(10-14(21)6-2-3-7-14)12-5-4-11(9-20)13(8-12)15(16,17)18/h4-5,8-9,21H,2-3,6-7,10H2,1H3
InChIKeyRDXXIKJOFIDJQO-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.26
Rot. Bonds4

About 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde

4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde (PubChem CID 114950069) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde
PubChem CID114950069
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde
SMILESCN(CC1(O)CCCC1)c1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO2/c1-19(10-14(21)6-2-3-7-14)12-5-4-11(9-20)13(8-12)15(16,17)18/h4-5,8-9,21H,2-3,6-7,10H2,1H3
InChIKeyRDXXIKJOFIDJQO-UHFFFAOYSA-N
XLogP3.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.26
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

1-[[4-(hydroxymethyl)-N-methyl-3-(trifluoromethyl)anilino]methyl]cyclopentan-1-ol
CID 114950302
1-[[4-(aminomethyl)-N-methyl-3-(trifluoromethyl)anilino]methyl]cyclopentan-1-ol
CID 114947828
4-[2-methoxypropyl(methyl)amino]-2-(trifluoromethyl)benzaldehyde
CID 112754479
3-fluoro-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzaldehyde
CID 114067171
4-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 105414185
1-[[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]cyclopentan-1-ol
CID 106796746
1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol
CID 115868650
1-[4-[(1-hydroxycyclopentyl)methyl-methylamino]phenyl]propan-1-one
CID 114065864
4-[(1-hydroxycyclopentyl)methyl-methylamino]-N-methylbenzenesulfonamide
CID 114952048
4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-methylbenzonitrile
CID 114949288
1-[[3-chloro-4-(1-hydroxyethyl)-N-methylanilino]methyl]cyclopentan-1-ol
CID 114950286
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
CID 114949869

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde (CID 114950069) is 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde is CN(CC1(O)CCCC1)c1ccc(C=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde?
The InChIKey is RDXXIKJOFIDJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-19(10-14(21)6-2-3-7-14)12-5-4-11(9-20)13(8-12)15(16,17)18/h4-5,8-9,21H,2-3,6-7,10H2,1H3.
What are the key properties of 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde?
4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde has a molecular weight of 301.31 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 114950069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).