(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride

C13H18ClF4N — CID 171227351

IUPAC(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1c(F)cccc1C(F)(F)F.Cl
InChIInChI=1S/C13H17F4N.ClH/c1-8(2)6-7-11(18)12-9(13(15,16)17)4-3-5-10(12)14;/h3-5,8,11H,6-7,18H2,1-2H3;1H/t11-;/m0./s1
InChIKeyYAAFVZMEHGOEAK-MERQFXBCSA-N
MW299.74 g/mol
LogP4.70
Rot. Bonds4

About (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride

(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride (PubChem CID 171227351) has the molecular formula C13H18ClF4N and a molecular weight of 299.74 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
PubChem CID171227351
Molecular FormulaC13H18ClF4N
Molecular Weight299.74 g/mol
Exact Mass299.11
IUPAC Name(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1c(F)cccc1C(F)(F)F.Cl
InChIInChI=1S/C13H17F4N.ClH/c1-8(2)6-7-11(18)12-9(13(15,16)17)4-3-5-10(12)14;/h3-5,8,11H,6-7,18H2,1-2H3;1H/t11-;/m0./s1
InChIKeyYAAFVZMEHGOEAK-MERQFXBCSA-N
XLogP4.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171227307
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171227323
(1R,2S)-1-amino-1-[2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride
CID 171263388
(1S)-4,4,4-trifluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]butan-1-amine
CID 171227329
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227313
(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propan-1-ol
CID 171227356
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
CID 171227345
2-amino-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanol
CID 77129940
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171227347
(3S)-3-amino-3-[2-fluoro-6-(trifluoromethyl)phenyl]propanenitrile
CID 131439359
(1R)-2,2-difluoro-1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171242250
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171222184

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride (CID 171227351) is (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride is CC(C)CC[C@H](N)c1c(F)cccc1C(F)(F)F.Cl.
What is the InChIKey of (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride?
The InChIKey is YAAFVZMEHGOEAK-MERQFXBCSA-N. The full InChI is InChI=1S/C13H17F4N.ClH/c1-8(2)6-7-11(18)12-9(13(15,16)17)4-3-5-10(12)14;/h3-5,8,11H,6-7,18H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride?
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride has a molecular weight of 299.74 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride is sourced from PubChem (CID 171227351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).