(2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine

C11H14F4N2 — CID 104867846

IUPAC(2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine
SMILESC[C@@H](CN)NCc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H14F4N2/c1-7(5-16)17-6-8-3-2-4-9(10(8)12)11(13,14)15/h2-4,7,17H,5-6,16H2,1H3/t7-/m0/s1
InChIKeyZRWIRWVNWHFXPT-ZETCQYMHSA-N
MW250.24 g/mol
LogP2.28
Rot. Bonds4

About (2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine

(2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine (PubChem CID 104867846) has the molecular formula C11H14F4N2 and a molecular weight of 250.24 g/mol. Its IUPAC name is (2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine
PubChem CID104867846
Molecular FormulaC11H14F4N2
Molecular Weight250.24 g/mol
Exact Mass250.11
IUPAC Name(2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine
SMILESC[C@@H](CN)NCc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C11H14F4N2/c1-7(5-16)17-6-8-3-2-4-9(10(8)12)11(13,14)15/h2-4,7,17H,5-6,16H2,1H3/t7-/m0/s1
InChIKeyZRWIRWVNWHFXPT-ZETCQYMHSA-N
XLogP2.28
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-ethyl-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-N-methylpropane-1,2-diamine
CID 103110034
1-[2-fluoro-3-(trifluoromethyl)phenyl]-N-methoxymethanamine
CID 117319008
(2R)-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine
CID 104867977
(2R)-2-N-[(2,6-difluorophenyl)methyl]propane-1,2-diamine
CID 104868138
(2R)-2-N-[(2-methylphenyl)methyl]propane-1,2-diamine
CID 104867967
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 68941723
1-(2,2-dimethylpropyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 121403127
(2S)-2-N-[[2-(methylamino)phenyl]methyl]propane-1,2-diamine
CID 106703552
2-N-[[2-[(dimethylamino)methyl]phenyl]methyl]propane-1,2-diamine
CID 103387459
(2R)-2-N-[(2,5-difluorophenyl)methyl]propane-1,2-diamine
CID 104868144
(2R)-2-N-[(2-methoxyphenyl)methyl]propane-1,2-diamine
CID 104867958
N-[[2-(trifluoromethyl)phenyl]methyl]octan-2-amine
CID 43220747

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine?
The IUPAC name of (2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine (CID 104867846) is (2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine?
The canonical SMILES for (2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine is C[C@@H](CN)NCc1cccc(C(F)(F)F)c1F.
What is the InChIKey of (2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine?
The InChIKey is ZRWIRWVNWHFXPT-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14F4N2/c1-7(5-16)17-6-8-3-2-4-9(10(8)12)11(13,14)15/h2-4,7,17H,5-6,16H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine?
(2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine has a molecular weight of 250.24 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]propane-1,2-diamine is sourced from PubChem (CID 104867846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).