4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine

C19H21ClF3N3O — CID 174348070

IUPAC4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine
SMILESNc1ccc(N2CC3CCC2C3)cc1NC1=CCC(OC(F)(F)F)C(Cl)=C1
InChIInChI=1S/C19H21ClF3N3O/c20-15-8-12(2-6-18(15)27-19(21,22)23)25-17-9-14(4-5-16(17)24)26-10-11-1-3-13(26)7-11/h2,4-5,8-9,11,13,18,25H,1,3,6-7,10,24H2
InChIKeyCULVJSFYWVIHLE-UHFFFAOYSA-N
MW399.84 g/mol
LogP4.98
Rot. Bonds4

About 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine

4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine (PubChem CID 174348070) has the molecular formula C19H21ClF3N3O and a molecular weight of 399.84 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine
PubChem CID174348070
Molecular FormulaC19H21ClF3N3O
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine
SMILESNc1ccc(N2CC3CCC2C3)cc1NC1=CCC(OC(F)(F)F)C(Cl)=C1
InChIInChI=1S/C19H21ClF3N3O/c20-15-8-12(2-6-18(15)27-19(21,22)23)25-17-9-14(4-5-16(17)24)26-10-11-1-3-13(26)7-11/h2,4-5,8-9,11,13,18,25H,1,3,6-7,10,24H2
InChIKeyCULVJSFYWVIHLE-UHFFFAOYSA-N
XLogP4.98
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methoxyaniline
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2-[3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
CID 22337678
2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
CID 107081640
6-(2-azabicyclo[2.2.1]heptan-2-yl)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2-ethynylbenzimidazole
CID 171806427
4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide
CID 54980529
2-amino-5-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-4-fluorobenzoic acid
CID 98124961
(1S)-1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]ethanamine
CID 63368563
2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane
CID 123155106
5-(2-azabicyclo[2.2.1]heptan-2-yl)-1,3,4-oxadiazol-2-amine
CID 103436822
N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine
CID 166331256
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-N-methylethanamine
CID 54980919
ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine?
The IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine (CID 174348070) is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine?
The canonical SMILES for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine is Nc1ccc(N2CC3CCC2C3)cc1NC1=CCC(OC(F)(F)F)C(Cl)=C1.
What is the InChIKey of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine?
The InChIKey is CULVJSFYWVIHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O/c20-15-8-12(2-6-18(15)27-19(21,22)23)25-17-9-14(4-5-16(17)24)26-10-11-1-3-13(26)7-11/h2,4-5,8-9,11,13,18,25H,1,3,6-7,10,24H2.
What are the key properties of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine?
4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine has a molecular weight of 399.84 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-N-[5-chloro-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]benzene-1,2-diamine is sourced from PubChem (CID 174348070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).