1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol

C14H18ClF2NO2 — CID 168637854

IUPAC1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol
SMILESOC(CCl)CNc1cc(F)c(OCC2CCC2)c(F)c1
InChIInChI=1S/C14H18ClF2NO2/c15-6-11(19)7-18-10-4-12(16)14(13(17)5-10)20-8-9-2-1-3-9/h4-5,9,11,18-19H,1-3,6-8H2
InChIKeyVJWKGPCMVIQXAW-UHFFFAOYSA-N
MW305.75 g/mol
LogP3.16
Rot. Bonds7

About 1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol

1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol (PubChem CID 168637854) has the molecular formula C14H18ClF2NO2 and a molecular weight of 305.75 g/mol. Its IUPAC name is 1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol
PubChem CID168637854
Molecular FormulaC14H18ClF2NO2
Molecular Weight305.75 g/mol
Exact Mass305.10
IUPAC Name1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol
SMILESOC(CCl)CNc1cc(F)c(OCC2CCC2)c(F)c1
InChIInChI=1S/C14H18ClF2NO2/c15-6-11(19)7-18-10-4-12(16)14(13(17)5-10)20-8-9-2-1-3-9/h4-5,9,11,18-19H,1-3,6-8H2
InChIKeyVJWKGPCMVIQXAW-UHFFFAOYSA-N
XLogP3.16
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propane-1,2-diol
CID 168597020
1-chloro-3-(4-ethoxy-3,5-difluoroanilino)propan-2-ol
CID 168640847
1-(cyclopropylmethoxy)-3-(3,4,5-trifluoroanilino)propan-2-ol
CID 62810281
2-cyano-N-[4-(cyclobutylmethoxy)-3,5-difluorophenyl]acetamide
CID 168521390
1-chloro-3-(3-chloro-4,5-difluoroanilino)propan-2-ol
CID 168637483
N-[4-(cyclobutylmethoxy)-3,5-difluorophenyl]-4-methylbenzenesulfonamide
CID 169370952
5-(bromomethyl)-2-(cyclopropylmethoxy)-1,3-difluorobenzene
CID 79887966
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one
CID 168640025
4-(cyclopentylmethoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81283453
1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
CID 168636388
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol (CID 168637854) is 1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol is OC(CCl)CNc1cc(F)c(OCC2CCC2)c(F)c1.
What is the InChIKey of 1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol?
The InChIKey is VJWKGPCMVIQXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NO2/c15-6-11(19)7-18-10-4-12(16)14(13(17)5-10)20-8-9-2-1-3-9/h4-5,9,11,18-19H,1-3,6-8H2.
What are the key properties of 1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol?
1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol has a molecular weight of 305.75 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-(cyclobutylmethoxy)-3,5-difluoroanilino]propan-2-ol is sourced from PubChem (CID 168637854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).