[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid

C15H18BrF3N2O3 — CID 141176281

IUPAC[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(NCc2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C15H18BrF3N2O3/c16-10-2-1-9(13(7-10)24-15(17,18)19)8-20-11-3-5-12(6-4-11)21-14(22)23/h1-2,7,11-12,20-21H,3-6,8H2,(H,22,23)
InChIKeyVGLMLVHFKWCXIU-UHFFFAOYSA-N
MW411.22 g/mol
LogP4.02
Rot. Bonds5

About [4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid

[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid (PubChem CID 141176281) has the molecular formula C15H18BrF3N2O3 and a molecular weight of 411.22 g/mol. Its IUPAC name is [4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid
PubChem CID141176281
Molecular FormulaC15H18BrF3N2O3
Molecular Weight411.22 g/mol
Exact Mass410.05
IUPAC Name[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(NCc2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C15H18BrF3N2O3/c16-10-2-1-9(13(7-10)24-15(17,18)19)8-20-11-3-5-12(6-4-11)21-14(22)23/h1-2,7,11-12,20-21H,3-6,8H2,(H,22,23)
InChIKeyVGLMLVHFKWCXIU-UHFFFAOYSA-N
XLogP4.02
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine
CID 68978899
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509710
2-(4-bromo-2-methylphenyl)-N-cyclopropylacetamide
CID 166638837
4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509911
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
N-[[4-bromo-2-(2,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 43283271
N-[[4-bromo-2-(4-chloro-3-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 43282343
2-(4-bromo-2-methoxyphenyl)-N-cyclobutylacetamide
CID 155293567
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
N-[[4-(5-bromo-2-methylphenoxy)-2-methylphenyl]methyl]cyclopropanamine
CID 107285110
4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol
CID 68849504

Frequently Asked Questions

What is the IUPAC name of [4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid (CID 141176281) is [4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid is O=C(O)NC1CCC(NCc2ccc(Br)cc2OC(F)(F)F)CC1.
What is the InChIKey of [4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid?
The InChIKey is VGLMLVHFKWCXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N2O3/c16-10-2-1-9(13(7-10)24-15(17,18)19)8-20-11-3-5-12(6-4-11)21-14(22)23/h1-2,7,11-12,20-21H,3-6,8H2,(H,22,23).
What are the key properties of [4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid?
[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid has a molecular weight of 411.22 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid is sourced from PubChem (CID 141176281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).