(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride

C10H11Cl2F4N — CID 171229194

IUPAC(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCF)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H10ClF4N.ClH/c11-8-2-1-6(10(13,14)15)5-7(8)9(16)3-4-12;/h1-2,5,9H,3-4,16H2;1H/t9-;/m0./s1
InChIKeyXXLUQUUTDHOYNH-FVGYRXGTSA-N
MW292.10 g/mol
LogP4.14
Rot. Bonds3

About (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride

(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride (PubChem CID 171229194) has the molecular formula C10H11Cl2F4N and a molecular weight of 292.10 g/mol. Its IUPAC name is (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride
PubChem CID171229194
Molecular FormulaC10H11Cl2F4N
Molecular Weight292.10 g/mol
Exact Mass291.02
IUPAC Name(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCF)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H10ClF4N.ClH/c11-8-2-1-6(10(13,14)15)5-7(8)9(16)3-4-12;/h1-2,5,9H,3-4,16H2;1H/t9-;/m0./s1
InChIKeyXXLUQUUTDHOYNH-FVGYRXGTSA-N
XLogP4.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171209572
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171229213
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171209583
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine
CID 171209582
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine
CID 171313176
(1R)-1-(2,5-dichlorophenyl)-3-fluoropropan-1-amine
CID 131460461
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171229179
3-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 170875799
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanamine
CID 71074670
(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228404
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171229824
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171208823

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride (CID 171229194) is (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride is Cl.N[C@@H](CCF)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride?
The InChIKey is XXLUQUUTDHOYNH-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H10ClF4N.ClH/c11-8-2-1-6(10(13,14)15)5-7(8)9(16)3-4-12;/h1-2,5,9H,3-4,16H2;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride?
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride has a molecular weight of 292.10 g/mol, XLogP of 4.14, 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-fluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171229194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).