[2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol

C16H16ClF2NO — CID 155804988

IUPAC[2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol
SMILESCCN(Cc1cc(F)ccc1F)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C16H16ClF2NO/c1-2-20(9-12-7-13(18)4-6-16(12)19)14-5-3-11(10-21)15(17)8-14/h3-8,21H,2,9-10H2,1H3
InChIKeyPMGJIRVEXVITHE-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.14
Rot. Bonds5

About [2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol

[2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol (PubChem CID 155804988) has the molecular formula C16H16ClF2NO and a molecular weight of 311.76 g/mol. Its IUPAC name is [2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol.

Molecular Properties

Compound Name[2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol
PubChem CID155804988
Molecular FormulaC16H16ClF2NO
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name[2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol
SMILESCCN(Cc1cc(F)ccc1F)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C16H16ClF2NO/c1-2-20(9-12-7-13(18)4-6-16(12)19)14-5-3-11(10-21)15(17)8-14/h3-8,21H,2,9-10H2,1H3
InChIKeyPMGJIRVEXVITHE-UHFFFAOYSA-N
XLogP4.14
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.14
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 [2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol?
The IUPAC name of [2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol (CID 155804988) is [2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol.
What is the SMILES notation for [2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol?
The canonical SMILES for [2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol is CCN(Cc1cc(F)ccc1F)c1ccc(CO)c(Cl)c1.
What is the InChIKey of [2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol?
The InChIKey is PMGJIRVEXVITHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NO/c1-2-20(9-12-7-13(18)4-6-16(12)19)14-5-3-11(10-21)15(17)8-14/h3-8,21H,2,9-10H2,1H3.
What are the key properties of [2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol?
[2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol has a molecular weight of 311.76 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(2,5-difluorophenyl)methyl-ethylamino]phenyl]methanol is sourced from PubChem (CID 155804988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).