[4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol

C18H21ClFNO — CID 155811298

IUPAC[4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol
SMILESCCCCN(Cc1ccc(F)cc1)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C18H21ClFNO/c1-2-3-10-21(12-14-4-7-16(20)8-5-14)17-9-6-15(13-22)18(19)11-17/h4-9,11,22H,2-3,10,12-13H2,1H3
InChIKeySWDLIKPUOBEGKU-UHFFFAOYSA-N
MW321.82 g/mol
LogP4.78
Rot. Bonds7

About [4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol

[4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol (PubChem CID 155811298) has the molecular formula C18H21ClFNO and a molecular weight of 321.82 g/mol. Its IUPAC name is [4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol.

Molecular Properties

Compound Name[4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol
PubChem CID155811298
Molecular FormulaC18H21ClFNO
Molecular Weight321.82 g/mol
Exact Mass321.13
IUPAC Name[4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol
SMILESCCCCN(Cc1ccc(F)cc1)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C18H21ClFNO/c1-2-3-10-21(12-14-4-7-16(20)8-5-14)17-9-6-15(13-22)18(19)11-17/h4-9,11,22H,2-3,10,12-13H2,1H3
InChIKeySWDLIKPUOBEGKU-UHFFFAOYSA-N
XLogP4.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.82
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol?
The IUPAC name of [4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol (CID 155811298) is [4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol.
What is the SMILES notation for [4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol?
The canonical SMILES for [4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol is CCCCN(Cc1ccc(F)cc1)c1ccc(CO)c(Cl)c1.
What is the InChIKey of [4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol?
The InChIKey is SWDLIKPUOBEGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO/c1-2-3-10-21(12-14-4-7-16(20)8-5-14)17-9-6-15(13-22)18(19)11-17/h4-9,11,22H,2-3,10,12-13H2,1H3.
What are the key properties of [4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol?
[4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol has a molecular weight of 321.82 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[butyl-[(4-fluorophenyl)methyl]amino]-2-chlorophenyl]methanol is sourced from PubChem (CID 155811298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).