(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride

C12H10ClF10N — CID 171235772

IUPAC(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H9F10N.ClH/c13-7-4-5(11(17,18)19)3-6(12(20,21)22)9(7)8(23)1-2-10(14,15)16;/h3-4,8H,1-2,23H2;1H/t8-;/m0./s1
InChIKeyQVHJIEYVTRJXPS-QRPNPIFTSA-N
MW393.65 g/mol
LogP5.63
Rot. Bonds3

About (1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride

(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride (PubChem CID 171235772) has the molecular formula C12H10ClF10N and a molecular weight of 393.65 g/mol. Its IUPAC name is (1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
PubChem CID171235772
Molecular FormulaC12H10ClF10N
Molecular Weight393.65 g/mol
Exact Mass393.03
IUPAC Name(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H9F10N.ClH/c13-7-4-5(11(17,18)19)3-6(12(20,21)22)9(7)8(23)1-2-10(14,15)16;/h3-4,8H,1-2,23H2;1H/t8-;/m0./s1
InChIKeyQVHJIEYVTRJXPS-QRPNPIFTSA-N
XLogP5.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.65
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride with MolForge

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Related Compounds

(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171216128
(4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171235804
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171235749
(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propan-1-amine
CID 171313374
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171216131
(1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine
CID 171227329
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171245009
(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171206711
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 171235756
ethyl (3S)-3-amino-3-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propanoate
CID 171235799
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171271722
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271721

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride?
The IUPAC name of (1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride (CID 171235772) is (1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride is Cl.N[C@@H](CCC(F)(F)F)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride?
The InChIKey is QVHJIEYVTRJXPS-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H9F10N.ClH/c13-7-4-5(11(17,18)19)3-6(12(20,21)22)9(7)8(23)1-2-10(14,15)16;/h3-4,8H,1-2,23H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride?
(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride has a molecular weight of 393.65 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 171235772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).