2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline

C14H18ClF2N — CID 114252028

IUPAC2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline
SMILESCc1cccc(NCC2CCCC(F)(F)C2)c1Cl
InChIInChI=1S/C14H18ClF2N/c1-10-4-2-6-12(13(10)15)18-9-11-5-3-7-14(16,17)8-11/h2,4,6,11,18H,3,5,7-9H2,1H3
InChIKeyZRVOHKHQQBIBTJ-UHFFFAOYSA-N
MW273.75 g/mol
LogP4.89
Rot. Bonds3

About 2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline

2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline (PubChem CID 114252028) has the molecular formula C14H18ClF2N and a molecular weight of 273.75 g/mol. Its IUPAC name is 2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline.

Molecular Properties

Compound Name2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline
PubChem CID114252028
Molecular FormulaC14H18ClF2N
Molecular Weight273.75 g/mol
Exact Mass273.11
IUPAC Name2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline
SMILESCc1cccc(NCC2CCCC(F)(F)C2)c1Cl
InChIInChI=1S/C14H18ClF2N/c1-10-4-2-6-12(13(10)15)18-9-11-5-3-7-14(16,17)8-11/h2,4,6,11,18H,3,5,7-9H2,1H3
InChIKeyZRVOHKHQQBIBTJ-UHFFFAOYSA-N
XLogP4.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline
CID 114259853
N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline
CID 114223721
N-(cyclobutylmethyl)-2,3-dimethylaniline
CID 65458031
N-(cyclopropylmethyl)-2-fluoro-3-methylaniline
CID 130165755
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-chloro-3-methylaniline
CID 114252026
4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline
CID 114223927
N-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline
CID 114223899
2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 114223959
4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline
CID 114223728
2-chloro-N-(cyclopentylmethyl)aniline
CID 61344994
(1S)-1-(3-chlorophenyl)-N-[(3,3-difluorocyclopentyl)methyl]ethanamine
CID 114223881
2,3-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62655606

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline?
The IUPAC name of 2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline (CID 114252028) is 2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline.
What is the SMILES notation for 2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline?
The canonical SMILES for 2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline is Cc1cccc(NCC2CCCC(F)(F)C2)c1Cl.
What is the InChIKey of 2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline?
The InChIKey is ZRVOHKHQQBIBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2N/c1-10-4-2-6-12(13(10)15)18-9-11-5-3-7-14(16,17)8-11/h2,4,6,11,18H,3,5,7-9H2,1H3.
What are the key properties of 2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline?
2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline has a molecular weight of 273.75 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,3-difluorocyclohexyl)methyl]-3-methylaniline is sourced from PubChem (CID 114252028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).