N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride

C15H15Cl2F3N2OS — CID 120604898

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride
SMILESCl.NCc1cc(NC(=O)CCc2ccc(Cl)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H14ClF3N2OS.ClH/c16-13-3-1-12(23-13)2-4-14(22)21-11-6-9(8-20)5-10(7-11)15(17,18)19;/h1,3,5-7H,2,4,8,20H2,(H,21,22);1H
InChIKeyKZIKQYXNMNYOMG-UHFFFAOYSA-N
MW399.27 g/mol
LogP4.87
Rot. Bonds5

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride (PubChem CID 120604898) has the molecular formula C15H15Cl2F3N2OS and a molecular weight of 399.27 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride
PubChem CID120604898
Molecular FormulaC15H15Cl2F3N2OS
Molecular Weight399.27 g/mol
Exact Mass398.02
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride
SMILESCl.NCc1cc(NC(=O)CCc2ccc(Cl)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H14ClF3N2OS.ClH/c16-13-3-1-12(23-13)2-4-14(22)21-11-6-9(8-20)5-10(7-11)15(17,18)19;/h1,3,5-7H,2,4,8,20H2,(H,21,22);1H
InChIKeyKZIKQYXNMNYOMG-UHFFFAOYSA-N
XLogP4.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride
CID 120605296
3-(5-chlorothiophen-2-yl)-N'-[3-(trifluoromethyl)phenyl]propanehydrazide
CID 56518742
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide
CID 120604945
N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 120605180
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 120605235
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenoxy)propanamide;hydrochloride
CID 120604652
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide
CID 120604853
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride
CID 120604640
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 120605553
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide
CID 120604801
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(4-ethoxyphenoxy)acetamide;hydrochloride
CID 120605110

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride (CID 120604898) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride is Cl.NCc1cc(NC(=O)CCc2ccc(Cl)s2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride?
The InChIKey is KZIKQYXNMNYOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2OS.ClH/c16-13-3-1-12(23-13)2-4-14(22)21-11-6-9(8-20)5-10(7-11)15(17,18)19;/h1,3,5-7H,2,4,8,20H2,(H,21,22);1H.
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride has a molecular weight of 399.27 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 120604898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).