2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline

C19H18ClF3N2O2 — CID 155697370

IUPAC2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline
SMILESO=[N+]([O-])c1cc(Nc2ccc(C3CCCCC3)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C19H18ClF3N2O2/c20-17-8-13(12-4-2-1-3-5-12)6-7-18(17)24-15-9-14(19(21,22)23)10-16(11-15)25(26)27/h6-12,24H,1-5H2
InChIKeyRTRQFBRUYOJPFL-UHFFFAOYSA-N
MW398.81 g/mol
LogP7.06
Rot. Bonds4

About 2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline

2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline (PubChem CID 155697370) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is 2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline
PubChem CID155697370
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC Name2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline
SMILESO=[N+]([O-])c1cc(Nc2ccc(C3CCCCC3)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C19H18ClF3N2O2/c20-17-8-13(12-4-2-1-3-5-12)6-7-18(17)24-15-9-14(19(21,22)23)10-16(11-15)25(26)27/h6-12,24H,1-5H2
InChIKeyRTRQFBRUYOJPFL-UHFFFAOYSA-N
XLogP7.06
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.81
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Ent 25618
CID 198957
2-chloro-N-(3,4-dinitrophenyl)-4-(trifluoromethyl)aniline
CID 20251596
N-(2-chloro-4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769716
3-N-[4-(1-adamantyl)-2-chlorophenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155133914
3-N-(2-chloro-4-cyclohexylphenyl)-5-(trifluoromethyl)benzene-1,3-diamine
CID 155134397
3-N-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155134851
N-(4-cyclohexylphenyl)-3-nitro-5-(trifluoromethyl)aniline
CID 155697133
2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline
CID 155697275
3-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 155697304
N-[2-chloro-5-(trifluoromethyl)phenyl]-3,5-dinitro-2-(trifluoromethyl)aniline
CID 44052
(2-Chlorophenyl)[2-nitro-4-(trifluoromethyl)phenyl]amine
CID 2848278
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline
CID 43772716

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline (CID 155697370) is 2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline is O=[N+]([O-])c1cc(Nc2ccc(C3CCCCC3)cc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline?
The InChIKey is RTRQFBRUYOJPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c20-17-8-13(12-4-2-1-3-5-12)6-7-18(17)24-15-9-14(19(21,22)23)10-16(11-15)25(26)27/h6-12,24H,1-5H2.
What are the key properties of 2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline?
2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline has a molecular weight of 398.81 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyclohexyl-N-[3-nitro-5-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 155697370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).