3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid

C11H10ClF3N2O4 — CID 107191041

IUPAC3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NCCCC(F)(F)F
InChIInChI=1S/C11H10ClF3N2O4/c12-8-5-6(17(20)21)4-7(10(18)19)9(8)16-3-1-2-11(13,14)15/h4-5,16H,1-3H2,(H,18,19)
InChIKeyYCTXPPAWJGUPDM-UHFFFAOYSA-N
MW326.66 g/mol
LogP3.70
Rot. Bonds6

About 3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid

3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid (PubChem CID 107191041) has the molecular formula C11H10ClF3N2O4 and a molecular weight of 326.66 g/mol. Its IUPAC name is 3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid
PubChem CID107191041
Molecular FormulaC11H10ClF3N2O4
Molecular Weight326.66 g/mol
Exact Mass326.03
IUPAC Name3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NCCCC(F)(F)F
InChIInChI=1S/C11H10ClF3N2O4/c12-8-5-6(17(20)21)4-7(10(18)19)9(8)16-3-1-2-11(13,14)15/h4-5,16H,1-3H2,(H,18,19)
InChIKeyYCTXPPAWJGUPDM-UHFFFAOYSA-N
XLogP3.70
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.66
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-chloro-2-(3-hydroxypropylamino)-5-nitrobenzoic acid
CID 107190606
3-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
CID 107191220
3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 107191304
3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
CID 107191376
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064
3-chloro-5-nitro-2-(2-pyrazol-1-ylethylamino)benzoic acid
CID 107190315
3-chloro-2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzoic acid
CID 107190891
3-chloro-5-nitro-2-(1,2-oxazol-5-ylmethylamino)benzoic acid
CID 106419286
3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine
CID 113245601
2-(3-hydroxypropylamino)-3,5-dinitrobenzoic acid
CID 2834890
3-chloro-5-nitro-2-(1,3-thiazol-5-ylmethylamino)benzoic acid
CID 107191316
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid?
The IUPAC name of 3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid (CID 107191041) is 3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid.
What is the SMILES notation for 3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid?
The canonical SMILES for 3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1NCCCC(F)(F)F.
What is the InChIKey of 3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid?
The InChIKey is YCTXPPAWJGUPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O4/c12-8-5-6(17(20)21)4-7(10(18)19)9(8)16-3-1-2-11(13,14)15/h4-5,16H,1-3H2,(H,18,19).
What are the key properties of 3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid?
3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid has a molecular weight of 326.66 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-2-(4,4,4-trifluorobutylamino)benzoic acid is sourced from PubChem (CID 107191041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).