(2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol

C16H15F3N2O3 — CID 11279236

IUPAC(2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@H](CO)Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)14-9-12(6-7-15(14)21(23)24)20-13(10-22)8-11-4-2-1-3-5-11/h1-7,9,13,20,22H,8,10H2/t13-/m0/s1
InChIKeySVBXROJVBZZSLB-ZDUSSCGKSA-N
MW340.30 g/mol
LogP3.63
Rot. Bonds6

About (2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol

(2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol (PubChem CID 11279236) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is (2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol
PubChem CID11279236
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name(2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1ccc(N[C@H](CO)Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)14-9-12(6-7-15(14)21(23)24)20-13(10-22)8-11-4-2-1-3-5-11/h1-7,9,13,20,22H,8,10H2/t13-/m0/s1
InChIKeySVBXROJVBZZSLB-ZDUSSCGKSA-N
XLogP3.63
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-4-nitroanilino)-3-phenylpropan-1-ol
CID 106749289
2-(5-fluoro-2-nitroanilino)-3-phenylpropan-1-ol
CID 63260608
3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol
CID 115671787
2-(5-bromo-2-nitroanilino)-3-phenylpropan-1-ol
CID 65343602
N-(5-methylhexan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 63925101
N-(4-nitrophenyl)-3-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropanamide
CID 25095580
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 59129789
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
CID 126600561
[1-[4-nitro-3-(trifluoromethyl)anilino]cyclopentyl]methanol
CID 11472201
2-[(3-nitro-4-pyridinyl)amino]-3-phenylpropan-1-ol
CID 63261023
4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline
CID 133282731
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-(trifluoromethyl)aniline
CID 64644384

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol (CID 11279236) is (2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol is O=[N+]([O-])c1ccc(N[C@H](CO)Cc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol?
The InChIKey is SVBXROJVBZZSLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c17-16(18,19)14-9-12(6-7-15(14)21(23)24)20-13(10-22)8-11-4-2-1-3-5-11/h1-7,9,13,20,22H,8,10H2/t13-/m0/s1.
What are the key properties of (2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol?
(2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol has a molecular weight of 340.30 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol is sourced from PubChem (CID 11279236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).