(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride

C11H15ClF4N2O — CID 171227886

IUPAC(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C11H14F4N2O.ClH/c12-8-6-7(9(17)2-1-5-16)3-4-10(8)18-11(13,14)15;/h3-4,6,9H,1-2,5,16-17H2;1H/t9-;/m0./s1
InChIKeyGQNXBOUVCGAQGA-FVGYRXGTSA-N
MW302.70 g/mol
LogP2.88
Rot. Bonds5

About (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride

(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride (PubChem CID 171227886) has the molecular formula C11H15ClF4N2O and a molecular weight of 302.70 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
PubChem CID171227886
Molecular FormulaC11H15ClF4N2O
Molecular Weight302.70 g/mol
Exact Mass302.08
IUPAC Name(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C11H14F4N2O.ClH/c12-8-6-7(9(17)2-1-5-16)3-4-10(8)18-11(13,14)15;/h3-4,6,9H,1-2,5,16-17H2;1H/t9-;/m0./s1
InChIKeyGQNXBOUVCGAQGA-FVGYRXGTSA-N
XLogP2.88
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.70
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
CID 171227894
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride
CID 171227921
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171208195
(1S)-2,2-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249160
1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596
(1S)-3-fluoro-1-(3-fluoro-4-methoxyphenyl)propan-1-amine;hydrochloride
CID 171221010
(1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171311762
(1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride
CID 121361674
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
CID 171227924
(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171229067
(1R)-1-(3,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171210029
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 171263562

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride (CID 171227886) is (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride is Cl.NCCC[C@H](N)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride?
The InChIKey is GQNXBOUVCGAQGA-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H14F4N2O.ClH/c12-8-6-7(9(17)2-1-5-16)3-4-10(8)18-11(13,14)15;/h3-4,6,9H,1-2,5,16-17H2;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride?
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride has a molecular weight of 302.70 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171227886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).