1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol

C10H12ClFN2O3 — CID 168636563

IUPAC1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol
SMILESCc1cc(F)cc([N+](=O)[O-])c1NCC(O)CCl
InChIInChI=1S/C10H12ClFN2O3/c1-6-2-7(12)3-9(14(16)17)10(6)13-5-8(15)4-11/h2-3,8,13,15H,4-5H2,1H3
InChIKeyMBPYFQFDITZQMN-UHFFFAOYSA-N
MW262.67 g/mol
LogP2.05
Rot. Bonds5

About 1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol

1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol (PubChem CID 168636563) has the molecular formula C10H12ClFN2O3 and a molecular weight of 262.67 g/mol. Its IUPAC name is 1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol
PubChem CID168636563
Molecular FormulaC10H12ClFN2O3
Molecular Weight262.67 g/mol
Exact Mass262.05
IUPAC Name1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol
SMILESCc1cc(F)cc([N+](=O)[O-])c1NCC(O)CCl
InChIInChI=1S/C10H12ClFN2O3/c1-6-2-7(12)3-9(14(16)17)10(6)13-5-8(15)4-11/h2-3,8,13,15H,4-5H2,1H3
InChIKeyMBPYFQFDITZQMN-UHFFFAOYSA-N
XLogP2.05
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
CID 168593383
[3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid
CID 176670335
1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol
CID 168638095
1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol
CID 168640845
N-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-6-methylphenyl]acetamide
CID 168638760
(4-fluoro-2-methyl-6-nitrophenyl)thiourea
CID 169356144
N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline
CID 81310052
1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol
CID 168638021
1-(4-tert-butyl-2-nitroanilino)-3-chloropropan-2-ol
CID 168601365
3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
CID 168593662
1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol
CID 168640279
1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol
CID 168637991

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol (CID 168636563) is 1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol is Cc1cc(F)cc([N+](=O)[O-])c1NCC(O)CCl.
What is the InChIKey of 1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol?
The InChIKey is MBPYFQFDITZQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2O3/c1-6-2-7(12)3-9(14(16)17)10(6)13-5-8(15)4-11/h2-3,8,13,15H,4-5H2,1H3.
What are the key properties of 1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol?
1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol has a molecular weight of 262.67 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol is sourced from PubChem (CID 168636563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).