4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol

C16H23ClFNO — CID 107883599

IUPAC4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C16H23ClFNO/c1-2-8-19-9-3-6-16(20,7-10-19)12-13-4-5-14(17)15(18)11-13/h4-5,11,20H,2-3,6-10,12H2,1H3
InChIKeySDSPGEWGGQFAKB-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.65
Rot. Bonds4

About 4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol

4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol (PubChem CID 107883599) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol
PubChem CID107883599
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC Name4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C16H23ClFNO/c1-2-8-19-9-3-6-16(20,7-10-19)12-13-4-5-14(17)15(18)11-13/h4-5,11,20H,2-3,6-10,12H2,1H3
InChIKeySDSPGEWGGQFAKB-UHFFFAOYSA-N
XLogP3.65
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-chlorophenyl)methyl]-1-propylazepan-4-ol
CID 65077956
4-(2,3-dihydro-1H-inden-5-ylmethyl)-1-propylazepan-4-ol
CID 65077468
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptan-1-ol
CID 107883416
1-[(4-chloro-3-fluorophenyl)methyl]cyclohexan-1-ol
CID 107883405
4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol
CID 65078059
4-[(2-chloro-4-fluorophenyl)methyl]-1-propylpiperidin-4-ol
CID 65146803
4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol
CID 65153990
4-[(3-bromo-2,6-difluorophenyl)methyl]-1-propylazepan-4-ol
CID 106265398
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpiperidin-3-ol
CID 103887242
1-[(4-chloro-3-fluorophenyl)methyl]-4-(propylamino)cyclohexan-1-ol
CID 107889043
4-[(4-chloro-2-fluorophenyl)methyl]-1-ethylazepan-4-ol
CID 114852276
1-[(3-chloro-4-fluorophenyl)methyl]cyclobutan-1-ol
CID 103039079

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol?
The IUPAC name of 4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol (CID 107883599) is 4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol?
The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol is CCCN1CCCC(O)(Cc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol?
The InChIKey is SDSPGEWGGQFAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-2-8-19-9-3-6-16(20,7-10-19)12-13-4-5-14(17)15(18)11-13/h4-5,11,20H,2-3,6-10,12H2,1H3.
What are the key properties of 4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol?
4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol has a molecular weight of 299.82 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorophenyl)methyl]-1-propylazepan-4-ol is sourced from PubChem (CID 107883599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).