(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine

C12H15F4NO — CID 171227894

IUPAC(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
SMILESCCCC[C@H](N)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C12H15F4NO/c1-2-3-4-10(17)8-5-6-11(9(13)7-8)18-12(14,15)16/h5-7,10H,2-4,17H2,1H3/t10-/m0/s1
InChIKeyGRLGMBKBMNDZCP-JTQLQIEISA-N
MW265.25 g/mol
LogP3.91
Rot. Bonds5

About (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine

(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine (PubChem CID 171227894) has the molecular formula C12H15F4NO and a molecular weight of 265.25 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
PubChem CID171227894
Molecular FormulaC12H15F4NO
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC Name(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
SMILESCCCC[C@H](N)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C12H15F4NO/c1-2-3-4-10(17)8-5-6-11(9(13)7-8)18-12(14,15)16/h5-7,10H,2-4,17H2,1H3/t10-/m0/s1
InChIKeyGRLGMBKBMNDZCP-JTQLQIEISA-N
XLogP3.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171227886
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171208200
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171227782
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride
CID 171227921
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 171263562
1-(3-fluoro-4-methoxyphenyl)hexan-1-amine
CID 43474211
1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
CID 171227924
(1S)-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171229785
(1S)-2,2-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249160
1-fluoro-4-octan-4-yl-2-(trifluoromethoxy)benzene
CID 143474858
(R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine
CID 171192259

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine?
The IUPAC name of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine (CID 171227894) is (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine.
What is the SMILES notation for (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine?
The canonical SMILES for (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine is CCCC[C@H](N)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine?
The InChIKey is GRLGMBKBMNDZCP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15F4NO/c1-2-3-4-10(17)8-5-6-11(9(13)7-8)18-12(14,15)16/h5-7,10H,2-4,17H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine?
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine has a molecular weight of 265.25 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine is sourced from PubChem (CID 171227894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).