N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide

C15H18BrCl2NO — CID 23550322

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(C)CC(Cl)(CCl)C1)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrCl2NO/c1-10(11-3-5-12(16)6-4-11)19-13(20)14(2)7-15(18,8-14)9-17/h3-6,10H,7-9H2,1-2H3,(H,19,20)/t10-,14?,15?/m1/s1
InChIKeyGHWOIRDPMOKWCX-SFNBMPIDSA-N
MW379.13 g/mol
LogP4.64
Rot. Bonds4

About N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide

N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide (PubChem CID 23550322) has the molecular formula C15H18BrCl2NO and a molecular weight of 379.13 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide
PubChem CID23550322
Molecular FormulaC15H18BrCl2NO
Molecular Weight379.13 g/mol
Exact Mass376.99
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide
SMILESC[C@@H](NC(=O)C1(C)CC(Cl)(CCl)C1)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrCl2NO/c1-10(11-3-5-12(16)6-4-11)19-13(20)14(2)7-15(18,8-14)9-17/h3-6,10H,7-9H2,1-2H3,(H,19,20)/t10-,14?,15?/m1/s1
InChIKeyGHWOIRDPMOKWCX-SFNBMPIDSA-N
XLogP4.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.13
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide (CID 23550322) is N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide is C[C@@H](NC(=O)C1(C)CC(Cl)(CCl)C1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide?
The InChIKey is GHWOIRDPMOKWCX-SFNBMPIDSA-N. The full InChI is InChI=1S/C15H18BrCl2NO/c1-10(11-3-5-12(16)6-4-11)19-13(20)14(2)7-15(18,8-14)9-17/h3-6,10H,7-9H2,1-2H3,(H,19,20)/t10-,14?,15?/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide?
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide has a molecular weight of 379.13 g/mol, XLogP of 4.64, 4 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-chloro-3-(chloromethyl)-1-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 23550322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).