1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol

C14H18BrF2NO — CID 107611038

IUPAC1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol
SMILESOC(CNc1cc(F)c(Br)cc1F)CC1CCCC1
InChIInChI=1S/C14H18BrF2NO/c15-11-6-13(17)14(7-12(11)16)18-8-10(19)5-9-3-1-2-4-9/h6-7,9-10,18-19H,1-5,8H2
InChIKeyDYBSCLBXCFFTSF-UHFFFAOYSA-N
MW334.20 g/mol
LogP4.08
Rot. Bonds5

About 1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol

1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol (PubChem CID 107611038) has the molecular formula C14H18BrF2NO and a molecular weight of 334.20 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol
PubChem CID107611038
Molecular FormulaC14H18BrF2NO
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol
SMILESOC(CNc1cc(F)c(Br)cc1F)CC1CCCC1
InChIInChI=1S/C14H18BrF2NO/c15-11-6-13(17)14(7-12(11)16)18-8-10(19)5-9-3-1-2-4-9/h6-7,9-10,18-19H,1-5,8H2
InChIKeyDYBSCLBXCFFTSF-UHFFFAOYSA-N
XLogP4.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline
CID 107609807
1-cyclopentyl-3-(2,5-dibromoanilino)propan-2-ol
CID 103157464
1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 102853501
(2S)-3-(5-bromo-2,4-difluoroanilino)propane-1,2-diol
CID 102853500
1-(4-bromo-2,5-difluorophenyl)-2-cyclobutylethanol
CID 103165469
1-(4-bromoanilino)-3-cyclopentylpropan-2-ol
CID 103157119
[2-bromo-2-(4-bromo-2,5-difluorophenyl)ethyl]cycloheptane
CID 114458768
4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 107609339
1-bromo-4-(1-bromo-2-cyclobutylethyl)-2,5-difluorobenzene
CID 103165898
1-(4-bromo-2,5-difluorophenyl)-2-cycloheptyl-N-ethylethanamine
CID 114457690
1-cyclopentyl-3-(3,5-dimethoxyanilino)propan-2-ol
CID 103157053
5-bromo-N-(2-cyclohexylethyl)-4-fluoro-2-methylaniline
CID 107591544

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol?
The IUPAC name of 1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol (CID 107611038) is 1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol.
What is the SMILES notation for 1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol?
The canonical SMILES for 1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol is OC(CNc1cc(F)c(Br)cc1F)CC1CCCC1.
What is the InChIKey of 1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol?
The InChIKey is DYBSCLBXCFFTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO/c15-11-6-13(17)14(7-12(11)16)18-8-10(19)5-9-3-1-2-4-9/h6-7,9-10,18-19H,1-5,8H2.
What are the key properties of 1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol?
1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol has a molecular weight of 334.20 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluoroanilino)-3-cyclopentylpropan-2-ol is sourced from PubChem (CID 107611038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).