(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride

C10H9Cl2F6N — CID 171234883

IUPAC(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H8ClF6N.ClH/c11-7-3-5(8(18)4-9(12,13)14)1-2-6(7)10(15,16)17;/h1-3,8H,4,18H2;1H/t8-;/m0./s1
InChIKeyKJBDTYQOZDWYGL-QRPNPIFTSA-N
MW328.08 g/mol
LogP4.73
Rot. Bonds2

About (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride

(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride (PubChem CID 171234883) has the molecular formula C10H9Cl2F6N and a molecular weight of 328.08 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride
PubChem CID171234883
Molecular FormulaC10H9Cl2F6N
Molecular Weight328.08 g/mol
Exact Mass327.00
IUPAC Name(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H8ClF6N.ClH/c11-7-3-5(8(18)4-9(12,13)14)1-2-6(7)10(15,16)17;/h1-3,8H,4,18H2;1H/t8-;/m0./s1
InChIKeyKJBDTYQOZDWYGL-QRPNPIFTSA-N
XLogP4.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.08
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171234863
(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227223
(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine
CID 171215251
(1R)-3,3,3-trifluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine
CID 171209484
(1R)-1-(4-chloro-3-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171209449
(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171251448
(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512002
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227788
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171251443
(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-amine
CID 131415614
[3-chloro-4-(trifluoromethyl)phenyl]-phenylmethanamine;hydrochloride
CID 138986692
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171265717

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride (CID 171234883) is (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride is Cl.N[C@@H](CC(F)(F)F)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride?
The InChIKey is KJBDTYQOZDWYGL-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H8ClF6N.ClH/c11-7-3-5(8(18)4-9(12,13)14)1-2-6(7)10(15,16)17;/h1-3,8H,4,18H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride?
(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride has a molecular weight of 328.08 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171234883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).