1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol

C16H14ClF3N2O4 — CID 168639544

IUPAC1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
SMILESO=[N+]([O-])c1cc(NCC(O)CCl)cc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H14ClF3N2O4/c17-8-13(23)9-21-11-5-12(22(24)25)7-15(6-11)26-14-3-1-2-10(4-14)16(18,19)20/h1-7,13,21,23H,8-9H2
InChIKeyAOPYSFRNOOVYBW-UHFFFAOYSA-N
MW390.75 g/mol
LogP4.42
Rot. Bonds7

About 1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol

1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol (PubChem CID 168639544) has the molecular formula C16H14ClF3N2O4 and a molecular weight of 390.75 g/mol. Its IUPAC name is 1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
PubChem CID168639544
Molecular FormulaC16H14ClF3N2O4
Molecular Weight390.75 g/mol
Exact Mass390.06
IUPAC Name1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
SMILESO=[N+]([O-])c1cc(NCC(O)CCl)cc(Oc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H14ClF3N2O4/c17-8-13(23)9-21-11-5-12(22(24)25)7-15(6-11)26-14-3-1-2-10(4-14)16(18,19)20/h1-7,13,21,23H,8-9H2
InChIKeyAOPYSFRNOOVYBW-UHFFFAOYSA-N
XLogP4.42
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.75
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol
CID 168638117
1-methoxy-3-nitro-5-[3-(trifluoromethyl)phenoxy]benzene
CID 166074049
5-nitro-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1H-pyrazole-3-carboxamide
CID 135803268
4-methyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372317
2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 19521161
N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271269
2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19538644
4-bromo-1-ethyl-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
CID 19267505
5-[(4-nitrophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19465527
5-[(2-chlorophenoxy)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19458779
1-(diaminomethylidene)-2-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]guanidine
CID 168604617
3-(5-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19570036

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol (CID 168639544) is 1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol is O=[N+]([O-])c1cc(NCC(O)CCl)cc(Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol?
The InChIKey is AOPYSFRNOOVYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O4/c17-8-13(23)9-21-11-5-12(22(24)25)7-15(6-11)26-14-3-1-2-10(4-14)16(18,19)20/h1-7,13,21,23H,8-9H2.
What are the key properties of 1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol?
1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol has a molecular weight of 390.75 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol is sourced from PubChem (CID 168639544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).