4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline

C14H21FN2 — CID 168968934

IUPAC4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline
SMILESC=CC(C)(C)C[C@@H](N)Cc1ccc(N)c(F)c1
InChIInChI=1S/C14H21FN2/c1-4-14(2,3)9-11(16)7-10-5-6-13(17)12(15)8-10/h4-6,8,11H,1,7,9,16-17H2,2-3H3/t11-/m0/s1
InChIKeyXNQAEBLFGOCBKE-NSHDSACASA-N
MW236.33 g/mol
LogP2.88
Rot. Bonds5

About 4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline

4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline (PubChem CID 168968934) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline
PubChem CID168968934
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline
SMILESC=CC(C)(C)C[C@@H](N)Cc1ccc(N)c(F)c1
InChIInChI=1S/C14H21FN2/c1-4-14(2,3)9-11(16)7-10-5-6-13(17)12(15)8-10/h4-6,8,11H,1,7,9,16-17H2,2-3H3/t11-/m0/s1
InChIKeyXNQAEBLFGOCBKE-NSHDSACASA-N
XLogP2.88
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-3-methylbut-3-enyl)-2-fluoroaniline
CID 143489299
4-(2-amino-3,3,3-trifluoropropyl)-2-fluoroaniline;hydrochloride
CID 117046713
1-(3-fluoro-4-methoxyphenyl)-4,4-dimethylpentan-2-amine
CID 63889804
1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 103040033
1-(4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 61079242
1-(4-tert-butylsulfanyl-3-fluorophenyl)butan-2-amine
CID 55237979
2-fluoro-4-(iodomethyl)aniline
CID 160977967
4-[[ethyl(propan-2-yl)amino]methyl]-2-fluoroaniline
CID 63188681
2-fluoro-4-pentylaniline
CID 146198864
4-tert-butyl-2-fluoroaniline
CID 10464690
1-(3,4-difluorophenyl)-3-(4-fluoro-2-methylphenyl)propan-2-amine
CID 105051169
1-(3,4-difluorophenyl)-3-(2,5-dimethylphenyl)propan-2-amine
CID 115802634

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline?
The IUPAC name of 4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline (CID 168968934) is 4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline?
The canonical SMILES for 4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline is C=CC(C)(C)C[C@@H](N)Cc1ccc(N)c(F)c1.
What is the InChIKey of 4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline?
The InChIKey is XNQAEBLFGOCBKE-NSHDSACASA-N. The full InChI is InChI=1S/C14H21FN2/c1-4-14(2,3)9-11(16)7-10-5-6-13(17)12(15)8-10/h4-6,8,11H,1,7,9,16-17H2,2-3H3/t11-/m0/s1.
What are the key properties of 4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline?
4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline has a molecular weight of 236.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-amino-4,4-dimethylhex-5-enyl]-2-fluoroaniline is sourced from PubChem (CID 168968934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).