(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine

C10H9ClF5N — CID 171313176

IUPAC(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine
SMILESN[C@@H](CC(F)F)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H9ClF5N/c11-7-2-1-5(10(14,15)16)3-6(7)8(17)4-9(12)13/h1-3,8-9H,4,17H2/t8-/m0/s1
InChIKeyUIRMQZYHDGLXCH-QMMMGPOBSA-N
MW273.63 g/mol
LogP4.01
Rot. Bonds3

About (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine

(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine (PubChem CID 171313176) has the molecular formula C10H9ClF5N and a molecular weight of 273.63 g/mol. Its IUPAC name is (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine
PubChem CID171313176
Molecular FormulaC10H9ClF5N
Molecular Weight273.63 g/mol
Exact Mass273.03
IUPAC Name(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine
SMILESN[C@@H](CC(F)F)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H9ClF5N/c11-7-2-1-5(10(14,15)16)3-6(7)8(17)4-9(12)13/h1-3,8-9H,4,17H2/t8-/m0/s1
InChIKeyUIRMQZYHDGLXCH-QMMMGPOBSA-N
XLogP4.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.63
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313733
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride
CID 171229194
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171209572
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171229179
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313164
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313797
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine
CID 171209582
(1R)-3,3-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171313739
3-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 170875799
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171209583
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171229213
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanamine
CID 71074670

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine?
The IUPAC name of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine (CID 171313176) is (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine.
What is the SMILES notation for (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine?
The canonical SMILES for (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine is N[C@@H](CC(F)F)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine?
The InChIKey is UIRMQZYHDGLXCH-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9ClF5N/c11-7-2-1-5(10(14,15)16)3-6(7)8(17)4-9(12)13/h1-3,8-9H,4,17H2/t8-/m0/s1.
What are the key properties of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine?
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine has a molecular weight of 273.63 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine is sourced from PubChem (CID 171313176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).