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

C16H22BrF2NO — CID 106265398

IUPAC4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C16H22BrF2NO/c1-2-8-20-9-3-6-16(21,7-10-20)11-12-14(18)5-4-13(17)15(12)19/h4-5,21H,2-3,6-11H2,1H3
InChIKeyRFRPEVNWCXOCOK-UHFFFAOYSA-N
MW362.26 g/mol
LogP3.90
Rot. Bonds4

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

4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol (PubChem CID 106265398) has the molecular formula C16H22BrF2NO and a molecular weight of 362.26 g/mol. Its IUPAC name is 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol.

Molecular Properties

Compound Name4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol
PubChem CID106265398
Molecular FormulaC16H22BrF2NO
Molecular Weight362.26 g/mol
Exact Mass361.09
IUPAC Name4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(Cc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C16H22BrF2NO/c1-2-8-20-9-3-6-16(21,7-10-20)11-12-14(18)5-4-13(17)15(12)19/h4-5,21H,2-3,6-11H2,1H3
InChIKeyRFRPEVNWCXOCOK-UHFFFAOYSA-N
XLogP3.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol
CID 65153990
4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol
CID 107883599
4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol
CID 65078059
4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol
CID 106265494
4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol
CID 79742449
4-[(3-chlorophenyl)methyl]-1-propylazepan-4-ol
CID 65077956
4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol
CID 65077702
4-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propylazepan-4-ol
CID 65077468
4-[(4-chloro-2-fluorophenyl)methyl]-1-ethylazepan-4-ol
CID 114852276
4-[(5-bromothiophen-2-yl)methyl]-1-propylpiperidin-4-ol
CID 65146428
4-(3,4-difluorophenyl)-1-propylazepan-4-ol
CID 65077615
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 106265387

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol?
The IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol (CID 106265398) is 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol.
What is the SMILES notation for 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol?
The canonical SMILES for 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol is CCCN1CCCC(O)(Cc2c(F)ccc(Br)c2F)CC1.
What is the InChIKey of 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol?
The InChIKey is RFRPEVNWCXOCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF2NO/c1-2-8-20-9-3-6-16(21,7-10-20)11-12-14(18)5-4-13(17)15(12)19/h4-5,21H,2-3,6-11H2,1H3.
What are the key properties of 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol?
4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol has a molecular weight of 362.26 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol is sourced from PubChem (CID 106265398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).