2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one

C19H20BrNO — CID 11835537

IUPAC2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C19H20BrNO/c20-15-10-12-16(13-11-15)21-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)22/h1-3,6-7,10-13,17,19,21H,4-5,8-9H2
InChIKeySRCJEGCCEVROGN-UHFFFAOYSA-N
MW358.28 g/mol
LogP5.36
Rot. Bonds4

About 2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one

2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one (PubChem CID 11835537) has the molecular formula C19H20BrNO and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one
PubChem CID11835537
Molecular FormulaC19H20BrNO
Molecular Weight358.28 g/mol
Exact Mass357.07
IUPAC Name2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C19H20BrNO/c20-15-10-12-16(13-11-15)21-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)22/h1-3,6-7,10-13,17,19,21H,4-5,8-9H2
InChIKeySRCJEGCCEVROGN-UHFFFAOYSA-N
XLogP5.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.28
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one?
The IUPAC name of 2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one (CID 11835537) is 2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one?
The canonical SMILES for 2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one is O=C1CCCCC1C(Nc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one?
The InChIKey is SRCJEGCCEVROGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO/c20-15-10-12-16(13-11-15)21-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)22/h1-3,6-7,10-13,17,19,21H,4-5,8-9H2.
What are the key properties of 2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one?
2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one has a molecular weight of 358.28 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromoanilino)-phenylmethyl]cyclohexan-1-one is sourced from PubChem (CID 11835537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).