1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine

C18H17BrClF2N — CID 171934640

IUPAC1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine
SMILESFC1(F)CCCN(Cc2ccc(-c3cccc(Br)c3Cl)cc2)C1
InChIInChI=1S/C18H17BrClF2N/c19-16-4-1-3-15(17(16)20)14-7-5-13(6-8-14)11-23-10-2-9-18(21,22)12-23/h1,3-8H,2,9-12H2
InChIKeyWVYYEFRODSNFNV-UHFFFAOYSA-N
MW400.69 g/mol
LogP6.00
Rot. Bonds3

About 1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine

1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine (PubChem CID 171934640) has the molecular formula C18H17BrClF2N and a molecular weight of 400.69 g/mol. Its IUPAC name is 1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine.

Molecular Properties

Compound Name1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine
PubChem CID171934640
Molecular FormulaC18H17BrClF2N
Molecular Weight400.69 g/mol
Exact Mass399.02
IUPAC Name1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine
SMILESFC1(F)CCCN(Cc2ccc(-c3cccc(Br)c3Cl)cc2)C1
InChIInChI=1S/C18H17BrClF2N/c19-16-4-1-3-15(17(16)20)14-7-5-13(6-8-14)11-23-10-2-9-18(21,22)12-23/h1,3-8H,2,9-12H2
InChIKeyWVYYEFRODSNFNV-UHFFFAOYSA-N
XLogP6.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-bromo-8-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 139382845
6-bromo-2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 176884682
1-[(3-Bromophenyl)methyl]-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
CID 22194534
N-[(3-bromo-4-fluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine
CID 63459012
N-[(3-bromo-5-fluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine
CID 79705622
1-(3-bromo-2-chlorophenyl)-1-(2,5-difluoro-4-methylphenyl)-N-methylmethanamine
CID 104357215
N-[(3-bromo-2-chlorophenyl)-(2,5-difluoro-4-methylphenyl)methyl]ethanamine
CID 104357216
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylmethanamine
CID 106268729
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-chlorophenyl)-N-methylethanamine
CID 106268948
N-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130157
N-[(3-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 107130382
N-[(3-bromo-2-chlorophenyl)-(2,3-difluoro-4-methylphenyl)methyl]ethanamine
CID 107515618

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine?
The IUPAC name of 1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine (CID 171934640) is 1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine.
What is the SMILES notation for 1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine?
The canonical SMILES for 1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine is FC1(F)CCCN(Cc2ccc(-c3cccc(Br)c3Cl)cc2)C1.
What is the InChIKey of 1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine?
The InChIKey is WVYYEFRODSNFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClF2N/c19-16-4-1-3-15(17(16)20)14-7-5-13(6-8-14)11-23-10-2-9-18(21,22)12-23/h1,3-8H,2,9-12H2.
What are the key properties of 1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine?
1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine has a molecular weight of 400.69 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-3,3-difluoropiperidine is sourced from PubChem (CID 171934640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).