(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine

C10H10F5N — CID 171224083

IUPAC(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine
SMILESN[C@@H](CCC(F)(F)F)c1cc(F)cc(F)c1
InChIInChI=1S/C10H10F5N/c11-7-3-6(4-8(12)5-7)9(16)1-2-10(13,14)15/h3-5,9H,1-2,16H2/t9-/m0/s1
InChIKeyUKXFGZIBEMAEQQ-VIFPVBQESA-N
MW239.19 g/mol
LogP3.31
Rot. Bonds3

About (1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine

(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine (PubChem CID 171224083) has the molecular formula C10H10F5N and a molecular weight of 239.19 g/mol. Its IUPAC name is (1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine
PubChem CID171224083
Molecular FormulaC10H10F5N
Molecular Weight239.19 g/mol
Exact Mass239.07
IUPAC Name(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine
SMILESN[C@@H](CCC(F)(F)F)c1cc(F)cc(F)c1
InChIInChI=1S/C10H10F5N/c11-7-3-6(4-8(12)5-7)9(16)1-2-10(13,14)15/h3-5,9H,1-2,16H2/t9-/m0/s1
InChIKeyUKXFGZIBEMAEQQ-VIFPVBQESA-N
XLogP3.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-5-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 66423671
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 171218098
5-[(1R)-1-amino-4,4,4-trifluorobutyl]benzene-1,3-diol;hydrochloride
CID 171199900
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171226978
(1S)-1-(3,5-difluorophenyl)pentane-1,5-diamine
CID 171224073
(3R)-3-amino-3-(3,5-difluorophenyl)propan-1-ol;hydrochloride
CID 171204525
1-(3,5-difluorophenyl)hexan-1-amine
CID 62605213
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,6-diiodophenol;hydrochloride
CID 171235469
(2S)-2-amino-2-(3,5-difluorophenyl)ethanol
CID 55278901
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171207433
4,4,4-trifluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 107289147
(1R)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171200921

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of (1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine (CID 171224083) is (1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for (1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for (1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine is N[C@@H](CCC(F)(F)F)c1cc(F)cc(F)c1.
What is the InChIKey of (1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is UKXFGZIBEMAEQQ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10F5N/c11-7-3-6(4-8(12)5-7)9(16)1-2-10(13,14)15/h3-5,9H,1-2,16H2/t9-/m0/s1.
What are the key properties of (1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine?
(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 239.19 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 171224083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).