N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide

C14H16BrF2NO — CID 69471397

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(C)CC(F)(F)C1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrF2NO/c1-9(10-3-5-11(15)6-4-10)18-12(19)13(2)7-14(16,17)8-13/h3-6,9H,7-8H2,1-2H3,(H,18,19)/t9-/m1/s1
InChIKeyILRPZWLINQPOKW-SECBINFHSA-N
MW332.19 g/mol
LogP4.06
Rot. Bonds3

About N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide

N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide (PubChem CID 69471397) has the molecular formula C14H16BrF2NO and a molecular weight of 332.19 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide
PubChem CID69471397
Molecular FormulaC14H16BrF2NO
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(C)CC(F)(F)C1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrF2NO/c1-9(10-3-5-11(15)6-4-10)18-12(19)13(2)7-14(16,17)8-13/h3-6,9H,7-8H2,1-2H3,(H,18,19)/t9-/m1/s1
InChIKeyILRPZWLINQPOKW-SECBINFHSA-N
XLogP4.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide (CID 69471397) is N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide is C[C@@H](NC(=O)C1(C)CC(F)(F)C1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide?
The InChIKey is ILRPZWLINQPOKW-SECBINFHSA-N. The full InChI is InChI=1S/C14H16BrF2NO/c1-9(10-3-5-11(15)6-4-10)18-12(19)13(2)7-14(16,17)8-13/h3-6,9H,7-8H2,1-2H3,(H,18,19)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide?
N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide has a molecular weight of 332.19 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 69471397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).