(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride

C11H9ClF9N — CID 171218097

IUPAC(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F9N.ClH/c12-9(13,14)4-8(21)5-1-6(10(15,16)17)3-7(2-5)11(18,19)20;/h1-3,8H,4,21H2;1H/t8-;/m0./s1
InChIKeyBTSYIJHBOGZIBJ-QRPNPIFTSA-N
MW361.64 g/mol
LogP5.10
Rot. Bonds2

About (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride (PubChem CID 171218097) has the molecular formula C11H9ClF9N and a molecular weight of 361.64 g/mol. Its IUPAC name is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride
PubChem CID171218097
Molecular FormulaC11H9ClF9N
Molecular Weight361.64 g/mol
Exact Mass361.03
IUPAC Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride
SMILESCl.N[C@@H](CC(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F9N.ClH/c12-9(13,14)4-8(21)5-1-6(10(15,16)17)3-7(2-5)11(18,19)20;/h1-3,8H,4,21H2;1H/t8-;/m0./s1
InChIKeyBTSYIJHBOGZIBJ-QRPNPIFTSA-N
XLogP5.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.64
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171215302
(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171226723
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 171218098
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
(1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine
CID 143923962
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride
CID 171219523
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171226978
(2R)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171234964
1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine
CID 64615079
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171198597
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
(1R)-3,3,3-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171209536

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride (CID 171218097) is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride is Cl.N[C@@H](CC(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride?
The InChIKey is BTSYIJHBOGZIBJ-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H8F9N.ClH/c12-9(13,14)4-8(21)5-1-6(10(15,16)17)3-7(2-5)11(18,19)20;/h1-3,8H,4,21H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride?
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride has a molecular weight of 361.64 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171218097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).