1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol

C16H23ClFNO2 — CID 61466980

IUPAC1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol
SMILESCC1CCCC(OCC(O)CNc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H23ClFNO2/c1-11-3-2-4-14(7-11)21-10-13(20)9-19-12-5-6-15(17)16(18)8-12/h5-6,8,11,13-14,19-20H,2-4,7,9-10H2,1H3
InChIKeyGNEZBCIGLMUEFC-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.85
Rot. Bonds6

About 1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol

1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol (PubChem CID 61466980) has the molecular formula C16H23ClFNO2 and a molecular weight of 315.82 g/mol. Its IUPAC name is 1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol
PubChem CID61466980
Molecular FormulaC16H23ClFNO2
Molecular Weight315.82 g/mol
Exact Mass315.14
IUPAC Name1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol
SMILESCC1CCCC(OCC(O)CNc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C16H23ClFNO2/c1-11-3-2-4-14(7-11)21-10-13(20)9-19-12-5-6-15(17)16(18)8-12/h5-6,8,11,13-14,19-20H,2-4,7,9-10H2,1H3
InChIKeyGNEZBCIGLMUEFC-UHFFFAOYSA-N
XLogP3.85
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol?
The IUPAC name of 1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol (CID 61466980) is 1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol.
What is the SMILES notation for 1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol?
The canonical SMILES for 1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol is CC1CCCC(OCC(O)CNc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol?
The InChIKey is GNEZBCIGLMUEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO2/c1-11-3-2-4-14(7-11)21-10-13(20)9-19-12-5-6-15(17)16(18)8-12/h5-6,8,11,13-14,19-20H,2-4,7,9-10H2,1H3.
What are the key properties of 1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol?
1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol has a molecular weight of 315.82 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluoroanilino)-3-(3-methylcyclohexyl)oxypropan-2-ol is sourced from PubChem (CID 61466980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).