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

C16H23ClFNO2 — CID 83095950

IUPAC1-(3-chloro-4-fluoroanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol
SMILESCC1CCC(OCC(O)CNc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H23ClFNO2/c1-11-2-5-14(6-3-11)21-10-13(20)9-19-12-4-7-16(18)15(17)8-12/h4,7-8,11,13-14,19-20H,2-3,5-6,9-10H2,1H3
InChIKeyYXKRGLMHVOLUSK-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.85
Rot. Bonds6

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

1-(3-chloro-4-fluoroanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol (PubChem CID 83095950) has the molecular formula C16H23ClFNO2 and a molecular weight of 315.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluoroanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-4-fluoroanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol
PubChem CID83095950
Molecular FormulaC16H23ClFNO2
Molecular Weight315.82 g/mol
Exact Mass315.14
IUPAC Name1-(3-chloro-4-fluoroanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol
SMILESCC1CCC(OCC(O)CNc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H23ClFNO2/c1-11-2-5-14(6-3-11)21-10-13(20)9-19-12-4-7-16(18)15(17)8-12/h4,7-8,11,13-14,19-20H,2-3,5-6,9-10H2,1H3
InChIKeyYXKRGLMHVOLUSK-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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Related Compounds

1-(4-fluoro-3-methylanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 62811193
1-(4-chloro-3-fluoroanilino)-3-cyclohexyloxypropan-2-ol
CID 61466824
(2S)-1-(3-chloro-4-fluoroanilino)propan-2-ol
CID 39240659
1-(3-chloro-4-fluoroanilino)-3-(2-fluorophenoxy)propan-2-ol
CID 83095315
1-(2,6-dimethylanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 62332086
1-[(3-chloro-4-fluorophenyl)methylamino]-3-cyclohexyloxypropan-2-ol
CID 62538630
1-cyclopentyloxy-3-(3-fluoroanilino)propan-2-ol
CID 60897752
1-(3-chloro-4-fluoroanilino)-3-(diethylamino)propan-2-ol
CID 83108692
1-(4-chloroanilino)-3-(2-methylcyclohexyl)oxypropan-2-ol
CID 60898510
1-(2-methoxyanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 60899171
1-cyclopentyloxy-3-(2,3-dihydro-1H-inden-5-ylamino)propan-2-ol
CID 60898492
1-cyclopentyloxy-3-(3-methylanilino)propan-2-ol
CID 60902650

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluoroanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol?
The IUPAC name of 1-(3-chloro-4-fluoroanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol (CID 83095950) is 1-(3-chloro-4-fluoroanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol.
What is the SMILES notation for 1-(3-chloro-4-fluoroanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol?
The canonical SMILES for 1-(3-chloro-4-fluoroanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol is CC1CCC(OCC(O)CNc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluoroanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol?
The InChIKey is YXKRGLMHVOLUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO2/c1-11-2-5-14(6-3-11)21-10-13(20)9-19-12-4-7-16(18)15(17)8-12/h4,7-8,11,13-14,19-20H,2-3,5-6,9-10H2,1H3.
What are the key properties of 1-(3-chloro-4-fluoroanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol?
1-(3-chloro-4-fluoroanilino)-3-(4-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-(3-chloro-4-fluoroanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol is sourced from PubChem (CID 83095950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).