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

C11H9ClF7N — CID 171235756

IUPAC(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
SMILESC=C[C@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.Cl
InChIInChI=1S/C11H8F7N.ClH/c1-2-8(19)9-6(11(16,17)18)3-5(4-7(9)12)10(13,14)15;/h2-4,8H,1,19H2;1H/t8-;/m0./s1
InChIKeyLRJKGEAXSJKNGP-QRPNPIFTSA-N
MW323.64 g/mol
LogP4.47
Rot. Bonds2

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

(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride (PubChem CID 171235756) has the molecular formula C11H9ClF7N and a molecular weight of 323.64 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
PubChem CID171235756
Molecular FormulaC11H9ClF7N
Molecular Weight323.64 g/mol
Exact Mass323.03
IUPAC Name(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
SMILESC=C[C@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.Cl
InChIInChI=1S/C11H8F7N.ClH/c1-2-8(19)9-6(11(16,17)18)3-5(4-7(9)12)10(13,14)15;/h2-4,8H,1,19H2;1H/t8-;/m0./s1
InChIKeyLRJKGEAXSJKNGP-QRPNPIFTSA-N
XLogP4.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.64
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171245009
(1S)-4,4,4-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171235772
(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]pentan-1-amine;hydrochloride
CID 171216128
(4S)-4-amino-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171235804
(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171216131
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171235749
(R)-cyclopentyl-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]methanamine
CID 171216145
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271721
(S)-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine
CID 171216151
(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 131485773
(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine
CID 130898055

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride (CID 171235756) is (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride is C=C[C@H](N)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F.Cl.
What is the InChIKey of (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is LRJKGEAXSJKNGP-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H8F7N.ClH/c1-2-8(19)9-6(11(16,17)18)3-5(4-7(9)12)10(13,14)15;/h2-4,8H,1,19H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride?
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 323.64 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 171235756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).