(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride

C9H7Cl2F6N — CID 171251448

IUPAC(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
SMILESCl.N[C@@H](c1ccc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H6ClF6N.ClH/c10-6-3-4(7(17)9(14,15)16)1-2-5(6)8(11,12)13;/h1-3,7H,17H2;1H/t7-;/m0./s1
InChIKeyMQANADKHNMQPDM-FJXQXJEOSA-N
MW314.06 g/mol
LogP4.34
Rot. Bonds1

About (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride

(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride (PubChem CID 171251448) has the molecular formula C9H7Cl2F6N and a molecular weight of 314.06 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
PubChem CID171251448
Molecular FormulaC9H7Cl2F6N
Molecular Weight314.06 g/mol
Exact Mass312.99
IUPAC Name(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
SMILESCl.N[C@@H](c1ccc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H6ClF6N.ClH/c10-6-3-4(7(17)9(14,15)16)1-2-5(6)8(11,12)13;/h1-3,7H,17H2;1H/t7-;/m0./s1
InChIKeyMQANADKHNMQPDM-FJXQXJEOSA-N
XLogP4.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.06
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512002
(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171234863
(3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropan-1-ol
CID 171244725
(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-amine
CID 131415614
(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171234883
[3-chloro-4-(trifluoromethyl)phenyl]-phenylmethanamine;hydrochloride
CID 138986692
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
CID 171265714
(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine
CID 171215251
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171242411
(1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine
CID 56971915
ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
CID 171244715
(1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride
CID 171265706

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride?
The IUPAC name of (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride (CID 171251448) is (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride?
The canonical SMILES for (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride is Cl.N[C@@H](c1ccc(C(F)(F)F)c(Cl)c1)C(F)(F)F.
What is the InChIKey of (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride?
The InChIKey is MQANADKHNMQPDM-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H6ClF6N.ClH/c10-6-3-4(7(17)9(14,15)16)1-2-5(6)8(11,12)13;/h1-3,7H,17H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride?
(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine;hydrochloride has a molecular weight of 314.06 g/mol, XLogP of 4.34, 1 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]-2,2,2-trifluoroethanamine;hydrochloride is sourced from PubChem (CID 171251448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).