N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine

C18H27BrFN — CID 81027861

IUPACN-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CCCCC1Cc1ccc(F)cc1Br
InChIInChI=1S/C18H27BrFN/c1-18(2,3)21-12-15-7-5-4-6-13(15)10-14-8-9-16(20)11-17(14)19/h8-9,11,13,15,21H,4-7,10,12H2,1-3H3
InChIKeyRNCFWFJRMISFPP-UHFFFAOYSA-N
MW356.32 g/mol
LogP5.33
Rot. Bonds4

About N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine

N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine (PubChem CID 81027861) has the molecular formula C18H27BrFN and a molecular weight of 356.32 g/mol. Its IUPAC name is N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine
PubChem CID81027861
Molecular FormulaC18H27BrFN
Molecular Weight356.32 g/mol
Exact Mass355.13
IUPAC NameN-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CCCCC1Cc1ccc(F)cc1Br
InChIInChI=1S/C18H27BrFN/c1-18(2,3)21-12-15-7-5-4-6-13(15)10-14-8-9-16(20)11-17(14)19/h8-9,11,13,15,21H,4-7,10,12H2,1-3H3
InChIKeyRNCFWFJRMISFPP-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028471
N-[[2-[(2-bromophenyl)methyl]cycloheptyl]methyl]-2-methylpropan-2-amine
CID 81032970
2-[(2-bromo-4-fluorophenyl)methyl]cyclohexan-1-amine
CID 61382402
1-[2-[(2-bromo-5-fluorophenyl)methyl]cyclopentyl]-N-methylmethanamine
CID 81033459
N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine
CID 62528631
2-methyl-N-[[2-[(2-methylphenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 81035080
2-bromo-1-(cyclopropylmethyl)-4-fluorobenzene
CID 165123188
N-[[2-[(3,5-difluorophenyl)methyl]cyclobutyl]methyl]-2-methylpropan-2-amine
CID 105411454
N-[[2-[(2-chlorophenyl)methyl]cyclopentyl]methyl]-2-methylpropan-2-amine
CID 81027285
N-[[2-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028015
4-(2-bromo-4-fluorophenyl)-N-tert-butyl-2,3-dimethylbutan-1-amine
CID 81016299
N-[[2-[(4-fluoro-2-methylphenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 114350172

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine (CID 81027861) is N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCC1CCCCC1Cc1ccc(F)cc1Br.
What is the InChIKey of N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine?
The InChIKey is RNCFWFJRMISFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrFN/c1-18(2,3)21-12-15-7-5-4-6-13(15)10-14-8-9-16(20)11-17(14)19/h8-9,11,13,15,21H,4-7,10,12H2,1-3H3.
What are the key properties of N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine?
N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine has a molecular weight of 356.32 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 81027861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).