[4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid

C17H20BrF3N2O3 — CID 175476390

IUPAC[4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid
SMILESO=C(O)NCC1CCC(C(=O)NC(F)(c2ccc(Br)cc2)C(F)F)CC1
InChIInChI=1S/C17H20BrF3N2O3/c18-13-7-5-12(6-8-13)17(21,15(19)20)23-14(24)11-3-1-10(2-4-11)9-22-16(25)26/h5-8,10-11,15,22H,1-4,9H2,(H,23,24)(H,25,26)
InChIKeyMEMGFKXVOWBBRN-UHFFFAOYSA-N
MW437.26 g/mol
LogP4.03
Rot. Bonds6

About [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid

[4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid (PubChem CID 175476390) has the molecular formula C17H20BrF3N2O3 and a molecular weight of 437.26 g/mol. Its IUPAC name is [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid
PubChem CID175476390
Molecular FormulaC17H20BrF3N2O3
Molecular Weight437.26 g/mol
Exact Mass436.06
IUPAC Name[4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid
SMILESO=C(O)NCC1CCC(C(=O)NC(F)(c2ccc(Br)cc2)C(F)F)CC1
InChIInChI=1S/C17H20BrF3N2O3/c18-13-7-5-12(6-8-13)17(21,15(19)20)23-14(24)11-3-1-10(2-4-11)9-22-16(25)26/h5-8,10-11,15,22H,1-4,9H2,(H,23,24)(H,25,26)
InChIKeyMEMGFKXVOWBBRN-UHFFFAOYSA-N
XLogP4.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.26
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride
CID 175476430
4-(aminomethyl)-N-[2-(4-bromophenyl)propan-2-yl]cyclohexane-1-carboxamide
CID 79511570
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79526397
4-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]benzamide
CID 47098981
N-(4-bromophenyl)-2-(cyclopropylmethylcarbamoylamino)acetamide
CID 47323048
4-[(cyclopropanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525311
4-[[(2-amino-5-bromobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 21470552
2-[(4-bromophenyl)methyl]-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxobutanoic acid
CID 157489480
2-[4-bromo-2-(trifluoromethyl)anilino]-N-(cyclopropylmethyl)acetamide
CID 60791450
4-bromo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]benzamide
CID 61019144
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 67195679
methyl 2-(4-bromophenyl)-2-(cyclopropylmethylamino)butanoate
CID 54894117

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid (CID 175476390) is [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid is O=C(O)NCC1CCC(C(=O)NC(F)(c2ccc(Br)cc2)C(F)F)CC1.
What is the InChIKey of [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid?
The InChIKey is MEMGFKXVOWBBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3N2O3/c18-13-7-5-12(6-8-13)17(21,15(19)20)23-14(24)11-3-1-10(2-4-11)9-22-16(25)26/h5-8,10-11,15,22H,1-4,9H2,(H,23,24)(H,25,26).
What are the key properties of [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid?
[4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid has a molecular weight of 437.26 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 175476390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).