1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine

C12H11BrClFN2 — CID 175928735

IUPAC1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine
SMILESNC1C(Cl)=C(F)C=CC1(N)c1ccc(Br)cc1
InChIInChI=1S/C12H11BrClFN2/c13-8-3-1-7(2-4-8)12(17)6-5-9(15)10(14)11(12)16/h1-6,11H,16-17H2
InChIKeyRYNACAFZIKKAEW-UHFFFAOYSA-N
MW317.59 g/mol
LogP2.92
Rot. Bonds1

About 1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine

1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine (PubChem CID 175928735) has the molecular formula C12H11BrClFN2 and a molecular weight of 317.59 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine
PubChem CID175928735
Molecular FormulaC12H11BrClFN2
Molecular Weight317.59 g/mol
Exact Mass315.98
IUPAC Name1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine
SMILESNC1C(Cl)=C(F)C=CC1(N)c1ccc(Br)cc1
InChIInChI=1S/C12H11BrClFN2/c13-8-3-1-7(2-4-8)12(17)6-5-9(15)10(14)11(12)16/h1-6,11H,16-17H2
InChIKeyRYNACAFZIKKAEW-UHFFFAOYSA-N
XLogP2.92
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.59
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 91175
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1-(4-Bromophenyl)-2,2-difluoroethan-1-amine hcl
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(R)-1-(4-bromophenyl)ethanamine hydrochloride
CID 2734642
1-(4-Bromophenyl)-2-methylpropan-1-amine
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(1R)-1-(4-bromo-2-fluorophenyl)ethan-1-amine hydrochloride
CID 16102887
1-(4-Bromo-2-fluorophenyl)ethan-1-amine
CID 18543576

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine (CID 175928735) is 1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine is NC1C(Cl)=C(F)C=CC1(N)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine?
The InChIKey is RYNACAFZIKKAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFN2/c13-8-3-1-7(2-4-8)12(17)6-5-9(15)10(14)11(12)16/h1-6,11H,16-17H2.
What are the key properties of 1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine?
1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine has a molecular weight of 317.59 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-chloro-4-fluorocyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 175928735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).