(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine

C10H8F7N — CID 171311822

IUPAC(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
SMILESCc1ccc(F)c([C@H](N)C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C10H8F7N/c1-4-2-3-5(11)6(7(4)12)8(18)9(13,14)10(15,16)17/h2-3,8H,18H2,1H3/t8-/m0/s1
InChIKeyGCPHOQGYDUHVOU-QMMMGPOBSA-N
MW275.17 g/mol
LogP3.47
Rot. Bonds2

About (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine

(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine (PubChem CID 171311822) has the molecular formula C10H8F7N and a molecular weight of 275.17 g/mol. Its IUPAC name is (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
PubChem CID171311822
Molecular FormulaC10H8F7N
Molecular Weight275.17 g/mol
Exact Mass275.05
IUPAC Name(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
SMILESCc1ccc(F)c([C@H](N)C(F)(F)C(F)(F)F)c1F
InChIInChI=1S/C10H8F7N/c1-4-2-3-5(11)6(7(4)12)8(18)9(13,14)10(15,16)17/h2-3,8H,18H2,1H3/t8-/m0/s1
InChIKeyGCPHOQGYDUHVOU-QMMMGPOBSA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.47
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

bis(2,6-difluoro-3-methylphenyl)methanamine
CID 105027229
(1S)-1-(2,6-dimethylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171311616
1-(2,6-difluoro-3-methylphenyl)ethanamine
CID 55283283
1-(2,6-difluoro-3-methylphenyl)-2-methyl-2-phenylpropan-1-amine
CID 82823293
(1R)-2,2,3,3,3-pentafluoro-1-(3-fluoro-4-methylphenyl)propan-1-amine;hydrochloride
CID 171312332
(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171249742
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171249740
1-(2,6-difluoro-3-methylphenyl)ethane-1,2-diamine
CID 55272041
(1R)-1-(2-bromo-6-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312299
(1R)-2,2,3,3,3-pentafluoro-1-(2-fluoro-6-methoxyphenyl)propan-1-amine;hydrochloride
CID 171312558
(1S,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)propan-2-ol
CID 130691397
(1R)-2,2,3,3,3-pentafluoro-1-(2,3,4-trifluorophenyl)propan-1-amine;hydrochloride
CID 171312382

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The IUPAC name of (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine (CID 171311822) is (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine.
What is the SMILES notation for (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The canonical SMILES for (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine is Cc1ccc(F)c([C@H](N)C(F)(F)C(F)(F)F)c1F.
What is the InChIKey of (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The InChIKey is GCPHOQGYDUHVOU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H8F7N/c1-4-2-3-5(11)6(7(4)12)8(18)9(13,14)10(15,16)17/h2-3,8H,18H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
(1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine has a molecular weight of 275.17 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-difluoro-3-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine is sourced from PubChem (CID 171311822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).