4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride

C12H14ClFN2 — CID 172857422

IUPAC4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride
SMILESCl.Nc1ccc(C2=CCC(N)(F)C=C2)cc1
InChIInChI=1S/C12H13FN2.ClH/c13-12(15)7-5-10(6-8-12)9-1-3-11(14)4-2-9;/h1-7H,8,14-15H2;1H
InChIKeyYXBDMZROXCLDOW-UHFFFAOYSA-N
MW240.71 g/mol
LogP2.66
Rot. Bonds1

About 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride

4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride (PubChem CID 172857422) has the molecular formula C12H14ClFN2 and a molecular weight of 240.71 g/mol. Its IUPAC name is 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride.

Molecular Properties

Compound Name4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride
PubChem CID172857422
Molecular FormulaC12H14ClFN2
Molecular Weight240.71 g/mol
Exact Mass240.08
IUPAC Name4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride
SMILESCl.Nc1ccc(C2=CCC(N)(F)C=C2)cc1
InChIInChI=1S/C12H13FN2.ClH/c13-12(15)7-5-10(6-8-12)9-1-3-11(14)4-2-9;/h1-7H,8,14-15H2;1H
InChIKeyYXBDMZROXCLDOW-UHFFFAOYSA-N
XLogP2.66
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.71
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline
CID 152526557
4-[(4R)-4-amino-4-phenylcyclohexa-1,5-dien-1-yl]aniline
CID 97303996
4-(4-amino-4-azidocyclohexa-1,5-dien-1-yl)aniline
CID 150029396
4-[4-amino-4-(azetidin-3-yl)cyclohexa-1,5-dien-1-yl]aniline
CID 162087611
4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline
CID 152565245
4-[1-(4-aminophenyl)-4-phenylcyclohexa-2,4-dien-1-yl]aniline
CID 70010989
4-(4-amino-4-piperidin-4-ylcyclohexa-1,5-dien-1-yl)aniline
CID 158841519
4-(4-amino-4-morpholin-4-ylcyclohexa-1,5-dien-1-yl)aniline
CID 150567909
4-[1-(4-aminophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline
CID 66911320
4-bromo-1-fluorocyclohexa-2,4-dien-1-amine
CID 141159203
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)methanol
CID 170991611
2-[2-[4-[1-amino-4-(4-aminophenyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]ethanol
CID 139831884

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride?
The IUPAC name of 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride (CID 172857422) is 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride.
What is the SMILES notation for 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride?
The canonical SMILES for 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride is Cl.Nc1ccc(C2=CCC(N)(F)C=C2)cc1.
What is the InChIKey of 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride?
The InChIKey is YXBDMZROXCLDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2.ClH/c13-12(15)7-5-10(6-8-12)9-1-3-11(14)4-2-9;/h1-7H,8,14-15H2;1H.
What are the key properties of 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride?
4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride has a molecular weight of 240.71 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-4-fluorocyclohexa-1,5-dien-1-yl)aniline;hydrochloride is sourced from PubChem (CID 172857422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).