N-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride

C14H18ClF3N2O — CID 119404346

IUPACN-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride
SMILESCl.NC1(CNC(=O)c2ccc(F)c(F)c2F)CCCCC1
InChIInChI=1S/C14H17F3N2O.ClH/c15-10-5-4-9(11(16)12(10)17)13(20)19-8-14(18)6-2-1-3-7-14;/h4-5H,1-3,6-8,18H2,(H,19,20);1H
InChIKeyQSAOXZNVRLMSSD-UHFFFAOYSA-N
MW322.76 g/mol
LogP2.92
Rot. Bonds3

About N-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride

N-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride (PubChem CID 119404346) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is N-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride
PubChem CID119404346
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC NameN-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride
SMILESCl.NC1(CNC(=O)c2ccc(F)c(F)c2F)CCCCC1
InChIInChI=1S/C14H17F3N2O.ClH/c15-10-5-4-9(11(16)12(10)17)13(20)19-8-14(18)6-2-1-3-7-14;/h4-5H,1-3,6-8,18H2,(H,19,20);1H
InChIKeyQSAOXZNVRLMSSD-UHFFFAOYSA-N
XLogP2.92
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1-aminocyclohexyl)methyl]-4-bromo-2-fluorobenzamide;hydrochloride
CID 119404145
N-[[1-(chloromethyl)cyclohexyl]methyl]-2,3,4-trifluorobenzamide
CID 103969519
N-[(1-aminocyclohexyl)methyl]-5-bromo-2-fluorobenzamide
CID 119404297
2-[1-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 81165406
N-[(1-aminocyclohexyl)methyl]-3,5-difluorobenzamide
CID 119404038
N-[(1-aminocyclohexyl)methyl]-4-bromo-2-chlorobenzamide
CID 119404679
N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide
CID 119404114
2,3-difluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 113293749
N-[(1-aminocyclohexyl)methyl]-2-(2,4-difluorophenyl)acetamide
CID 119404549
N-[(2-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide
CID 79756556
N-(2-bromoethyl)-2,3,4-trifluorobenzamide
CID 79749872
N-[(1-aminocyclohexyl)methyl]-2-oxo-1H-quinoline-4-carboxamide;hydrochloride
CID 119404378

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride?
The IUPAC name of N-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride (CID 119404346) is N-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride.
What is the SMILES notation for N-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride?
The canonical SMILES for N-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride is Cl.NC1(CNC(=O)c2ccc(F)c(F)c2F)CCCCC1.
What is the InChIKey of N-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride?
The InChIKey is QSAOXZNVRLMSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O.ClH/c15-10-5-4-9(11(16)12(10)17)13(20)19-8-14(18)6-2-1-3-7-14;/h4-5H,1-3,6-8,18H2,(H,19,20);1H.
What are the key properties of N-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride?
N-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride has a molecular weight of 322.76 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclohexyl)methyl]-2,3,4-trifluorobenzamide;hydrochloride is sourced from PubChem (CID 119404346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).