(1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine

C10H13F2N — CID 131389625

IUPAC(1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine
SMILESCc1ccc([C@@H](N)CC(F)F)cc1
InChIInChI=1S/C10H13F2N/c1-7-2-4-8(5-3-7)9(13)6-10(11)12/h2-5,9-10H,6,13H2,1H3/t9-/m0/s1
InChIKeyWOSXZCVWGIRLBK-VIFPVBQESA-N
MW185.22 g/mol
LogP2.65
Rot. Bonds3

About (1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine

(1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine (PubChem CID 131389625) has the molecular formula C10H13F2N and a molecular weight of 185.22 g/mol. Its IUPAC name is (1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine
PubChem CID131389625
Molecular FormulaC10H13F2N
Molecular Weight185.22 g/mol
Exact Mass185.10
IUPAC Name(1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine
SMILESCc1ccc([C@@H](N)CC(F)F)cc1
InChIInChI=1S/C10H13F2N/c1-7-2-4-8(5-3-7)9(13)6-10(11)12/h2-5,9-10H,6,13H2,1H3/t9-/m0/s1
InChIKeyWOSXZCVWGIRLBK-VIFPVBQESA-N
XLogP2.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-amino-3-(4-methylphenyl)propane-1,1-diol
CID 163794645
(1R)-3,3-difluoro-1-(4-fluoro-3-methylphenyl)propan-1-amine
CID 131295113
(1S)-3,3-difluoro-1-(4-methylsulfonylphenyl)propan-1-amine
CID 171312805
(1S)-1-(4-methylphenyl)propan-1-amine
CID 7028357
(1R)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171313460
4-[(1R)-1-amino-3,3-difluoropropyl]benzonitrile
CID 131626102
(1R)-1-(3-chloro-4-methylphenyl)-3,3-difluoropropan-1-amine
CID 131561553
ethane;1-(4-methylphenyl)propan-1-amine
CID 142982263
(1S)-3,3-difluoro-1-(4-trimethylsilyloxyphenyl)propan-1-amine;hydrochloride
CID 171313104
(1R)-3,3-difluoro-1-(2-fluoro-4-methylphenyl)propan-1-amine
CID 131289236
2-cyclopropyl-1-(4-methylphenyl)ethanamine
CID 22649613
[4-[(1S)-1-amino-3,3-difluoropropyl]phenyl] acetate;hydrochloride
CID 171313184

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine?
The IUPAC name of (1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine (CID 131389625) is (1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for (1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine?
The canonical SMILES for (1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine is Cc1ccc([C@@H](N)CC(F)F)cc1.
What is the InChIKey of (1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine?
The InChIKey is WOSXZCVWGIRLBK-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13F2N/c1-7-2-4-8(5-3-7)9(13)6-10(11)12/h2-5,9-10H,6,13H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine?
(1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine has a molecular weight of 185.22 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3-difluoro-1-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 131389625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).