3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol

C15H15ClFNO — CID 55087062

IUPAC3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol
SMILESCC(NCc1ccc(F)c(Cl)c1)c1cccc(O)c1
InChIInChI=1S/C15H15ClFNO/c1-10(12-3-2-4-13(19)8-12)18-9-11-5-6-15(17)14(16)7-11/h2-8,10,18-19H,9H2,1H3
InChIKeyVPPVCMSZQSAMRU-UHFFFAOYSA-N
MW279.74 g/mol
LogP4.04
Rot. Bonds4

About 3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol

3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol (PubChem CID 55087062) has the molecular formula C15H15ClFNO and a molecular weight of 279.74 g/mol. Its IUPAC name is 3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol.

Molecular Properties

Compound Name3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol
PubChem CID55087062
Molecular FormulaC15H15ClFNO
Molecular Weight279.74 g/mol
Exact Mass279.08
IUPAC Name3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol
SMILESCC(NCc1ccc(F)c(Cl)c1)c1cccc(O)c1
InChIInChI=1S/C15H15ClFNO/c1-10(12-3-2-4-13(19)8-12)18-9-11-5-6-15(17)14(16)7-11/h2-8,10,18-19H,9H2,1H3
InChIKeyVPPVCMSZQSAMRU-UHFFFAOYSA-N
XLogP4.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.74
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol?
The IUPAC name of 3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol (CID 55087062) is 3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol.
What is the SMILES notation for 3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol?
The canonical SMILES for 3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol is CC(NCc1ccc(F)c(Cl)c1)c1cccc(O)c1.
What is the InChIKey of 3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol?
The InChIKey is VPPVCMSZQSAMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO/c1-10(12-3-2-4-13(19)8-12)18-9-11-5-6-15(17)14(16)7-11/h2-8,10,18-19H,9H2,1H3.
What are the key properties of 3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol?
3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol has a molecular weight of 279.74 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-chloro-4-fluorophenyl)methylamino]ethyl]phenol is sourced from PubChem (CID 55087062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).