2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine

C11H17ClFN — CID 167052494

IUPAC2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine
SMILESCC(F)NC1=C(Cl)CCC=C1C(C)C
InChIInChI=1S/C11H17ClFN/c1-7(2)9-5-4-6-10(12)11(9)14-8(3)13/h5,7-8,14H,4,6H2,1-3H3
InChIKeyRJLBKYNSBDPYNF-UHFFFAOYSA-N
MW217.71 g/mol
LogP3.72
Rot. Bonds3

About 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine

2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine (PubChem CID 167052494) has the molecular formula C11H17ClFN and a molecular weight of 217.71 g/mol. Its IUPAC name is 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine
PubChem CID167052494
Molecular FormulaC11H17ClFN
Molecular Weight217.71 g/mol
Exact Mass217.10
IUPAC Name2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine
SMILESCC(F)NC1=C(Cl)CCC=C1C(C)C
InChIInChI=1S/C11H17ClFN/c1-7(2)9-5-4-6-10(12)11(9)14-8(3)13/h5,7-8,14H,4,6H2,1-3H3
InChIKeyRJLBKYNSBDPYNF-UHFFFAOYSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.71
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N,6-dimethyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 71220517
2-chloro-4-fluoro-N,3-dimethylcyclohexa-1,5-dien-1-amine
CID 146182565
3-Chloro-2-propan-2-yl-5-(trifluoromethyl)-1,2-dihydropyridine
CID 155585846
[5-Fluoro-6-methyl-2-(methylamino)cyclohexa-1,3-dien-1-yl]chloranium
CID 163558501
N-[(Z)-(4-chloro-6-methylidene-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)methyl]-2-fluoropropan-1-amine
CID 175621021
(4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine
CID 143342462
N-butan-2-yl-5-butan-2-ylidene-3-fluoro-6-methylcyclohexa-1,3-dien-1-amine
CID 153346119
(5R)-3-chloro-5-methyl-7-azabicyclo[4.2.0]octa-1(6),2-diene
CID 137470493
7-chloro-N,1,8-trimethyl-2,3,4,5,8,9-hexahydro-1-benzazepin-5-amine
CID 141782129
2-chloro-N-(2-methylidenebut-3-enyl)cyclohexa-1,5-dien-1-amine
CID 154979128
3-chloro-6-methyl-N-(2-methylpropyl)cyclohexa-1,3-dien-1-amine
CID 155402647
4-chloro-3-ethyl-7-methyl-2,3-dihydro-1H-azepin-6-amine
CID 170030613

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine (CID 167052494) is 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine is CC(F)NC1=C(Cl)CCC=C1C(C)C.
What is the InChIKey of 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine?
The InChIKey is RJLBKYNSBDPYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClFN/c1-7(2)9-5-4-6-10(12)11(9)14-8(3)13/h5,7-8,14H,4,6H2,1-3H3.
What are the key properties of 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine?
2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine has a molecular weight of 217.71 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-fluoroethyl)-6-propan-2-ylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 167052494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).