3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride

C16H14ClF6N — CID 139022832

IUPAC3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
SMILESCl.NC(CCc1ccc(F)c(F)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C16H13F6N.ClH/c17-12-5-3-10(8-11(12)16(20,21)22)15(23)6-2-9-1-4-13(18)14(19)7-9;/h1,3-5,7-8,15H,2,6,23H2;1H
InChIKeyKHIQXXVGHPPICI-UHFFFAOYSA-N
MW369.74 g/mol
LogP5.18
Rot. Bonds4

About 3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride

3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride (PubChem CID 139022832) has the molecular formula C16H14ClF6N and a molecular weight of 369.74 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
PubChem CID139022832
Molecular FormulaC16H14ClF6N
Molecular Weight369.74 g/mol
Exact Mass369.07
IUPAC Name3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
SMILESCl.NC(CCc1ccc(F)c(F)c1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C16H13F6N.ClH/c17-12-5-3-10(8-11(12)16(20,21)22)15(23)6-2-9-1-4-13(18)14(19)7-9;/h1,3-5,7-8,15H,2,6,23H2;1H
InChIKeyKHIQXXVGHPPICI-UHFFFAOYSA-N
XLogP5.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.74
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171222149
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171222184
1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 77277521
(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171202599
(1R)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
CID 131481827
(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171202601
1-[4-fluoro-3-(trifluoromethyl)phenyl]pentan-3-amine
CID 107290165
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171222157
(1S)-2-cyclopropyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171222160
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 107289462
4-(3,4-difluorophenyl)butan-2-amine;hydrochloride
CID 50988115
3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 79021977

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride (CID 139022832) is 3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride is Cl.NC(CCc1ccc(F)c(F)c1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
The InChIKey is KHIQXXVGHPPICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N.ClH/c17-12-5-3-10(8-11(12)16(20,21)22)15(23)6-2-9-1-4-13(18)14(19)7-9;/h1,3-5,7-8,15H,2,6,23H2;1H.
What are the key properties of 3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride?
3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride has a molecular weight of 369.74 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 139022832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).