1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol

C14H20BrF2NO — CID 87794943

IUPAC1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol
SMILESCC(C)CCC(O)(NCC(F)F)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrF2NO/c1-10(2)7-8-14(19,18-9-13(16)17)11-3-5-12(15)6-4-11/h3-6,10,13,18-19H,7-9H2,1-2H3
InChIKeyBTRLSGSYRVBGOG-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.89
Rot. Bonds7

About 1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol

1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol (PubChem CID 87794943) has the molecular formula C14H20BrF2NO and a molecular weight of 336.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol
PubChem CID87794943
Molecular FormulaC14H20BrF2NO
Molecular Weight336.22 g/mol
Exact Mass335.07
IUPAC Name1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol
SMILESCC(C)CCC(O)(NCC(F)F)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrF2NO/c1-10(2)7-8-14(19,18-9-13(16)17)11-3-5-12(15)6-4-11/h3-6,10,13,18-19H,7-9H2,1-2H3
InChIKeyBTRLSGSYRVBGOG-UHFFFAOYSA-N
XLogP3.89
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol?
The IUPAC name of 1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol (CID 87794943) is 1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol.
What is the SMILES notation for 1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol?
The canonical SMILES for 1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol is CC(C)CCC(O)(NCC(F)F)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol?
The InChIKey is BTRLSGSYRVBGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2NO/c1-10(2)7-8-14(19,18-9-13(16)17)11-3-5-12(15)6-4-11/h3-6,10,13,18-19H,7-9H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol?
1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol has a molecular weight of 336.22 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-(2,2-difluoroethylamino)-4-methylpentan-1-ol is sourced from PubChem (CID 87794943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).