N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine

C14H13ClF3N3 — CID 81145419

IUPACN-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cnn(-c2ccc(CNC3CC3)cc2Cl)c1
InChIInChI=1S/C14H13ClF3N3/c15-12-5-9(6-19-11-2-3-11)1-4-13(12)21-8-10(7-20-21)14(16,17)18/h1,4-5,7-8,11,19H,2-3,6H2
InChIKeyWXBUGRHYBFORLW-UHFFFAOYSA-N
MW315.73 g/mol
LogP3.80
Rot. Bonds4

About N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine

N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine (PubChem CID 81145419) has the molecular formula C14H13ClF3N3 and a molecular weight of 315.73 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine
PubChem CID81145419
Molecular FormulaC14H13ClF3N3
Molecular Weight315.73 g/mol
Exact Mass315.08
IUPAC NameN-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine
SMILESFC(F)(F)c1cnn(-c2ccc(CNC3CC3)cc2Cl)c1
InChIInChI=1S/C14H13ClF3N3/c15-12-5-9(6-19-11-2-3-11)1-4-13(12)21-8-10(7-20-21)14(16,17)18/h1,4-5,7-8,11,19H,2-3,6H2
InChIKeyWXBUGRHYBFORLW-UHFFFAOYSA-N
XLogP3.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine (CID 81145419) is N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine is FC(F)(F)c1cnn(-c2ccc(CNC3CC3)cc2Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine?
The InChIKey is WXBUGRHYBFORLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3/c15-12-5-9(6-19-11-2-3-11)1-4-13(12)21-8-10(7-20-21)14(16,17)18/h1,4-5,7-8,11,19H,2-3,6H2.
What are the key properties of N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine?
N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine has a molecular weight of 315.73 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 81145419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).