N-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide

C14H15BrCl3NO — CID 139910092

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide
SMILESC[C@@H](NC(=O)CC1(Cl)CC(Cl)(Cl)C1)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrCl3NO/c1-9(10-2-4-11(15)5-3-10)19-12(20)6-13(16)7-14(17,18)8-13/h2-5,9H,6-8H2,1H3,(H,19,20)/t9-/m1/s1
InChIKeyMJNDFSQRLRGQDL-SECBINFHSA-N
MW399.54 g/mol
LogP4.96
Rot. Bonds4

About N-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide

N-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide (PubChem CID 139910092) has the molecular formula C14H15BrCl3NO and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide
PubChem CID139910092
Molecular FormulaC14H15BrCl3NO
Molecular Weight399.54 g/mol
Exact Mass396.94
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide
SMILESC[C@@H](NC(=O)CC1(Cl)CC(Cl)(Cl)C1)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrCl3NO/c1-9(10-2-4-11(15)5-3-10)19-12(20)6-13(16)7-14(17,18)8-13/h2-5,9H,6-8H2,1H3,(H,19,20)/t9-/m1/s1
InChIKeyMJNDFSQRLRGQDL-SECBINFHSA-N
XLogP4.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(4-bromophenyl)ethyl]-1,3,3-trichlorocyclobutane-1-carboxamide
CID 54457761
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloropropanamide
CID 81359144
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
2-(4-bromophenyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751622
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide
CID 99990591
N-[(1R)-1-(4-bromophenyl)ethyl]-2-piperidin-4-ylacetamide
CID 81359105
4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid
CID 166098925
N-[(1R)-1-(4-bromophenyl)ethyl]-2-ethoxyacetamide
CID 81359041
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(butan-2-ylamino)acetamide
CID 81359750
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359098
N-[1-(4-bromophenyl)ethyl]-2-(butan-2-ylamino)acetamide
CID 60646828
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359028

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide (CID 139910092) is N-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide is C[C@@H](NC(=O)CC1(Cl)CC(Cl)(Cl)C1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide?
The InChIKey is MJNDFSQRLRGQDL-SECBINFHSA-N. The full InChI is InChI=1S/C14H15BrCl3NO/c1-9(10-2-4-11(15)5-3-10)19-12(20)6-13(16)7-14(17,18)8-13/h2-5,9H,6-8H2,1H3,(H,19,20)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide?
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide has a molecular weight of 399.54 g/mol, XLogP of 4.96, 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]-2-(1,3,3-trichlorocyclobutyl)acetamide is sourced from PubChem (CID 139910092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).