(2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol

C12H15FN2O3 — CID 96542885

IUPAC(2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol
SMILESC[C@](CO)(Nc1ccc([N+](=O)[O-])cc1F)C1CC1
InChIInChI=1S/C12H15FN2O3/c1-12(7-16,8-2-3-8)14-11-5-4-9(15(17)18)6-10(11)13/h4-6,8,14,16H,2-3,7H2,1H3/t12-/m1/s1
InChIKeyWKEPSDGJONFQDX-GFCCVEGCSA-N
MW254.26 g/mol
LogP2.31
Rot. Bonds5

About (2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol

(2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol (PubChem CID 96542885) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol
PubChem CID96542885
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name(2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol
SMILESC[C@](CO)(Nc1ccc([N+](=O)[O-])cc1F)C1CC1
InChIInChI=1S/C12H15FN2O3/c1-12(7-16,8-2-3-8)14-11-5-4-9(15(17)18)6-10(11)13/h4-6,8,14,16H,2-3,7H2,1H3/t12-/m1/s1
InChIKeyWKEPSDGJONFQDX-GFCCVEGCSA-N
XLogP2.31
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.31
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-cyclopropyl-2-(2-fluoro-4-nitroanilino)propanoic acid
CID 64669460
2-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 61265723
3-(2-fluoro-4-nitroanilino)-3-methylbutanoic acid
CID 64700785
3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol
CID 115865832
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
[1-(2-fluoro-4-nitroanilino)-4-methylcyclohexyl]methanol
CID 62526018
3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103703444
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
N-(4-tert-butylcyclohexyl)-2-fluoro-5-nitroaniline
CID 43719057
N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline
CID 103828666
N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 79970234
2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606099

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol?
The IUPAC name of (2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol (CID 96542885) is (2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol.
What is the SMILES notation for (2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol?
The canonical SMILES for (2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol is C[C@](CO)(Nc1ccc([N+](=O)[O-])cc1F)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol?
The InChIKey is WKEPSDGJONFQDX-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-12(7-16,8-2-3-8)14-11-5-4-9(15(17)18)6-10(11)13/h4-6,8,14,16H,2-3,7H2,1H3/t12-/m1/s1.
What are the key properties of (2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol?
(2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol has a molecular weight of 254.26 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-(2-fluoro-4-nitroanilino)propan-1-ol is sourced from PubChem (CID 96542885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).