(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine

C9H10F4N2 — CID 66517668

IUPAC(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESNC[C@@H](N)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H10F4N2/c10-7-2-5(8(15)4-14)1-6(3-7)9(11,12)13/h1-3,8H,4,14-15H2/t8-/m1/s1
InChIKeyFWFMYGKUYQPYCO-MRVPVSSYSA-N
MW222.19 g/mol
LogP1.80
Rot. Bonds2

About (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine

(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 66517668) has the molecular formula C9H10F4N2 and a molecular weight of 222.19 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID66517668
Molecular FormulaC9H10F4N2
Molecular Weight222.19 g/mol
Exact Mass222.08
IUPAC Name(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESNC[C@@H](N)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H10F4N2/c10-7-2-5(8(15)4-14)1-6(3-7)9(11,12)13/h1-3,8H,4,14-15H2/t8-/m1/s1
InChIKeyFWFMYGKUYQPYCO-MRVPVSSYSA-N
XLogP1.80
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171226978
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171207433
1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242162
(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049
(S)-cyclopropyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine
CID 131485190
3-(1,2-diaminoethyl)-5-fluorobenzoic acid
CID 77130837
(1S)-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171224083
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 171218098
N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine
CID 115350857

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 66517668) is (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine is NC[C@@H](N)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is FWFMYGKUYQPYCO-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H10F4N2/c10-7-2-5(8(15)4-14)1-6(3-7)9(11,12)13/h1-3,8H,4,14-15H2/t8-/m1/s1.
What are the key properties of (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine?
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 222.19 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 66517668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).