(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride

C12H15Cl2F4N — CID 171228872

IUPAC(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1c(C(F)(F)F)ccc(Cl)c1F.Cl
InChIInChI=1S/C12H14ClF4N.ClH/c1-3-6(2)11(18)9-7(12(15,16)17)4-5-8(13)10(9)14;/h4-6,11H,3,18H2,1-2H3;1H/t6?,11-;/m0./s1
InChIKeyMOSDQBLLARSSSP-JVNPWACXSA-N
MW320.16 g/mol
LogP4.97
Rot. Bonds3

About (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride

(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride (PubChem CID 171228872) has the molecular formula C12H15Cl2F4N and a molecular weight of 320.16 g/mol. Its IUPAC name is (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
PubChem CID171228872
Molecular FormulaC12H15Cl2F4N
Molecular Weight320.16 g/mol
Exact Mass319.05
IUPAC Name(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
SMILESCCC(C)[C@H](N)c1c(C(F)(F)F)ccc(Cl)c1F.Cl
InChIInChI=1S/C12H14ClF4N.ClH/c1-3-6(2)11(18)9-7(12(15,16)17)4-5-8(13)10(9)14;/h4-6,11H,3,18H2,1-2H3;1H/t6?,11-;/m0./s1
InChIKeyMOSDQBLLARSSSP-JVNPWACXSA-N
XLogP4.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263928
(1R,2S)-1-amino-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263939
1-chloro-2-fluoro-3-propan-2-yl-4-(trifluoromethyl)benzene
CID 58901637
(2S,3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 171269606
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171228849
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171227402
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
CID 171269599
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
CID 171269601
methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate
CID 171242740
(1S)-1-(2,6-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171217454
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171265717
(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171209424

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride (CID 171228872) is (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride is CCC(C)[C@H](N)c1c(C(F)(F)F)ccc(Cl)c1F.Cl.
What is the InChIKey of (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride?
The InChIKey is MOSDQBLLARSSSP-JVNPWACXSA-N. The full InChI is InChI=1S/C12H14ClF4N.ClH/c1-3-6(2)11(18)9-7(12(15,16)17)4-5-8(13)10(9)14;/h4-6,11H,3,18H2,1-2H3;1H/t6?,11-;/m0./s1.
What are the key properties of (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride?
(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride has a molecular weight of 320.16 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171228872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).