4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol

C14H19ClFNO — CID 114852273

IUPAC4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol
SMILESCN1CCCC(O)(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C14H19ClFNO/c1-17-7-2-5-14(18,6-8-17)10-11-3-4-12(15)9-13(11)16/h3-4,9,18H,2,5-8,10H2,1H3
InChIKeyRXNUXRIKLZGMBQ-UHFFFAOYSA-N
MW271.76 g/mol
LogP2.87
Rot. Bonds2

About 4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol

4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol (PubChem CID 114852273) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol
PubChem CID114852273
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC Name4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol
SMILESCN1CCCC(O)(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C14H19ClFNO/c1-17-7-2-5-14(18,6-8-17)10-11-3-4-12(15)9-13(11)16/h3-4,9,18H,2,5-8,10H2,1H3
InChIKeyRXNUXRIKLZGMBQ-UHFFFAOYSA-N
XLogP2.87
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chloro-2-fluorophenyl)methyl]-1-methylpiperidin-3-ol
CID 114852550
4-[(4-chloro-2-fluorophenyl)methyl]-1-ethylazepan-4-ol
CID 114852276
1-[(4-chloro-2-fluorophenyl)methyl]cyclobutan-1-ol
CID 114852385
4-[(2-bromo-4-fluorophenyl)methyl]-1-methylazepan-4-ol
CID 65153879
4-[(2-chlorophenyl)methyl]-1-methylazepan-4-ol
CID 65075284
4-[(5-chloro-2-methoxyphenyl)methyl]-1-methylpiperidin-4-ol
CID 65146901
4-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]cycloheptan-1-ol
CID 114852298
4-[(2,6-difluorophenyl)methyl]-1-methylpiperidin-4-ol
CID 114930983
2-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalen-2-ol
CID 114851797
1-[(4-chloro-2-fluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol
CID 114861684
3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol
CID 65147101
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107408211

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol (CID 114852273) is 4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol is CN1CCCC(O)(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol?
The InChIKey is RXNUXRIKLZGMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-17-7-2-5-14(18,6-8-17)10-11-3-4-12(15)9-13(11)16/h3-4,9,18H,2,5-8,10H2,1H3.
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol?
4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol has a molecular weight of 271.76 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methyl]-1-methylazepan-4-ol is sourced from PubChem (CID 114852273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).