(1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine

C10H9F6N — CID 171311524

IUPAC(1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
SMILESCc1ccc([C@H](N)C(F)(F)C(F)(F)F)c(F)c1
InChIInChI=1S/C10H9F6N/c1-5-2-3-6(7(11)4-5)8(17)9(12,13)10(14,15)16/h2-4,8H,17H2,1H3/t8-/m0/s1
InChIKeyQRHSSNAVFWDCOU-QMMMGPOBSA-N
MW257.18 g/mol
LogP3.33
Rot. Bonds2

About (1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine

(1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine (PubChem CID 171311524) has the molecular formula C10H9F6N and a molecular weight of 257.18 g/mol. Its IUPAC name is (1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
PubChem CID171311524
Molecular FormulaC10H9F6N
Molecular Weight257.18 g/mol
Exact Mass257.06
IUPAC Name(1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
SMILESCc1ccc([C@H](N)C(F)(F)C(F)(F)F)c(F)c1
InChIInChI=1S/C10H9F6N/c1-5-2-3-6(7(11)4-5)8(17)9(12,13)10(14,15)16/h2-4,8H,17H2,1H3/t8-/m0/s1
InChIKeyQRHSSNAVFWDCOU-QMMMGPOBSA-N
XLogP3.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propan-1-ol
CID 131503878
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-5-methylphenol;hydrochloride
CID 171312610
(1S)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171311425
(1R)-1-(4-bromo-2-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312138
(1R)-2,2,3,3,3-pentafluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171312446
2-[(1R)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-methylphenol;hydrochloride
CID 171312254
ethyl (3R)-3-amino-2,2-difluoro-3-(2-fluoro-4-methylphenyl)propanoate
CID 171240303
(1S)-2-fluoro-1-(2-fluoro-4-methylphenyl)ethanamine
CID 131226334
methyl (3R)-3-amino-3-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanoate
CID 171247015
(1R)-2,2,3,3,3-pentafluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride
CID 171312382
2,2,3,3,3-pentafluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-amine
CID 62867617
(1R)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-amine
CID 171312665

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine?
The IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine (CID 171311524) is (1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine.
What is the SMILES notation for (1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine?
The canonical SMILES for (1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine is Cc1ccc([C@H](N)C(F)(F)C(F)(F)F)c(F)c1.
What is the InChIKey of (1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine?
The InChIKey is QRHSSNAVFWDCOU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9F6N/c1-5-2-3-6(7(11)4-5)8(17)9(12,13)10(14,15)16/h2-4,8H,17H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine?
(1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine has a molecular weight of 257.18 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine is sourced from PubChem (CID 171311524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).