1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol

C16H22BrF2NO — CID 106263515

IUPAC1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol
SMILESCCC1CCC(O)(CNCc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C16H22BrF2NO/c1-2-11-5-7-16(21,8-6-11)10-20-9-12-14(18)4-3-13(17)15(12)19/h3-4,11,20-21H,2,5-10H2,1H3
InChIKeyUBHLSDFXDBJYTC-UHFFFAOYSA-N
MW362.26 g/mol
LogP4.15
Rot. Bonds5

About 1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol

1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol (PubChem CID 106263515) has the molecular formula C16H22BrF2NO and a molecular weight of 362.26 g/mol. Its IUPAC name is 1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol
PubChem CID106263515
Molecular FormulaC16H22BrF2NO
Molecular Weight362.26 g/mol
Exact Mass361.09
IUPAC Name1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol
SMILESCCC1CCC(O)(CNCc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C16H22BrF2NO/c1-2-11-5-7-16(21,8-6-11)10-20-9-12-14(18)4-3-13(17)15(12)19/h3-4,11,20-21H,2,5-10H2,1H3
InChIKeyUBHLSDFXDBJYTC-UHFFFAOYSA-N
XLogP4.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[[(3-bromo-4-fluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol
CID 65116216
4-ethyl-1-[[(3,4,5-trifluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 65115940
1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 114165735
1-[[(4,5-dibromofuran-2-yl)methylamino]methyl]-4-ethylcyclohexan-1-ol
CID 65115953
1-(3-bromo-2,6-difluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 106272393
1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylcyclopentyl)methyl]methanamine
CID 114165676
1-[(benzylamino)methyl]-4-ethylcyclohexan-1-ol
CID 62772640
4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol
CID 106265494
4-ethyl-1-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 65116509
3-bromo-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-fluorobenzamide
CID 107952528
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine
CID 106263755
1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 106263585

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol?
The IUPAC name of 1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol (CID 106263515) is 1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol.
What is the SMILES notation for 1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol?
The canonical SMILES for 1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol is CCC1CCC(O)(CNCc2c(F)ccc(Br)c2F)CC1.
What is the InChIKey of 1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol?
The InChIKey is UBHLSDFXDBJYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF2NO/c1-2-11-5-7-16(21,8-6-11)10-20-9-12-14(18)4-3-13(17)15(12)19/h3-4,11,20-21H,2,5-10H2,1H3.
What are the key properties of 1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol?
1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol has a molecular weight of 362.26 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol is sourced from PubChem (CID 106263515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).