N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide

C14H16ClF3N2O — CID 67148430

IUPACN-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(Cl)c(CNC2CC2)c1
InChIInChI=1S/C14H16ClF3N2O/c15-12-4-1-9(5-10(12)8-19-11-2-3-11)7-20-13(21)6-14(16,17)18/h1,4-5,11,19H,2-3,6-8H2,(H,20,21)
InChIKeyXLMQEESKOHNKMU-UHFFFAOYSA-N
MW320.74 g/mol
LogP3.16
Rot. Bonds6

About N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide

N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide (PubChem CID 67148430) has the molecular formula C14H16ClF3N2O and a molecular weight of 320.74 g/mol. Its IUPAC name is N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide
PubChem CID67148430
Molecular FormulaC14H16ClF3N2O
Molecular Weight320.74 g/mol
Exact Mass320.09
IUPAC NameN-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(Cl)c(CNC2CC2)c1
InChIInChI=1S/C14H16ClF3N2O/c15-12-4-1-9(5-10(12)8-19-11-2-3-11)7-20-13(21)6-14(16,17)18/h1,4-5,11,19H,2-3,6-8H2,(H,20,21)
InChIKeyXLMQEESKOHNKMU-UHFFFAOYSA-N
XLogP3.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]-N-ethylacetamide
CID 67148598
N-[[4-chloro-3-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 67479328
2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl-cyclopropylcarbamic acid
CID 143519113
cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxamide
CID 143080621
2-[4-chloro-3-[(cyclopropylamino)methyl]phenyl]ethyl N-methylcarbamate
CID 67148684
N-[[5-(3-aminopropyl)-2-chlorophenyl]methyl]cyclopropanamine
CID 174738442
4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 102616799
2-chloro-4-[(cyclopropylamino)methyl]benzoic acid
CID 117219988
4-chloro-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 102620151
tert-butyl N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-N-ethylcarbamate
CID 68506750
1-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-3-(pyridin-3-ylmethyl)urea
CID 71140322
N-[(3-chlorophenyl)methyl]-2-(cyclopropylamino)acetamide
CID 60647316

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide (CID 67148430) is N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)NCc1ccc(Cl)c(CNC2CC2)c1.
What is the InChIKey of N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
The InChIKey is XLMQEESKOHNKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O/c15-12-4-1-9(5-10(12)8-19-11-2-3-11)7-20-13(21)6-14(16,17)18/h1,4-5,11,19H,2-3,6-8H2,(H,20,21).
What are the key properties of N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide has a molecular weight of 320.74 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[(cyclopropylamino)methyl]phenyl]methyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 67148430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).