4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline

C21H32FN — CID 151975113

IUPAC4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline
SMILESCC(C)(C)CCCCCCCCCC#Cc1ccc(N)c(F)c1
InChIInChI=1S/C21H32FN/c1-21(2,3)16-12-10-8-6-4-5-7-9-11-13-18-14-15-20(23)19(22)17-18/h14-15,17H,4-10,12,16,23H2,1-3H3
InChIKeyUBMOWRKLGDINGI-UHFFFAOYSA-N
MW317.49 g/mol
LogP6.32
Rot. Bonds8

About 4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline

4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline (PubChem CID 151975113) has the molecular formula C21H32FN and a molecular weight of 317.49 g/mol. Its IUPAC name is 4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline
PubChem CID151975113
Molecular FormulaC21H32FN
Molecular Weight317.49 g/mol
Exact Mass317.25
IUPAC Name4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline
SMILESCC(C)(C)CCCCCCCCCC#Cc1ccc(N)c(F)c1
InChIInChI=1S/C21H32FN/c1-21(2,3)16-12-10-8-6-4-5-7-9-11-13-18-14-15-20(23)19(22)17-18/h14-15,17H,4-10,12,16,23H2,1-3H3
InChIKeyUBMOWRKLGDINGI-UHFFFAOYSA-N
XLogP6.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.49
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromobut-1-ynyl)-2-fluoroaniline
CID 170465764
12,12-dimethyltridec-1-ynylbenzene
CID 151442672
1-fluoro-2-methyl-4-non-1-ynylbenzene
CID 146003504
2-fluoro-4-(2-phenylethynyl)aniline
CID 68753540
4-amino-3-dec-1-ynylbenzonitrile
CID 66988799
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline
CID 79140918
9-(4-bromo-3-fluorophenyl)non-8-ynoic acid
CID 156692952
2,7-bis(dodec-1-ynyl)-[1]benzoselenolo[3,2-b][1]benzoselenole
CID 59181287
4-pent-1-ynyl-2-(trifluoromethoxy)aniline
CID 146198843
4-hex-1-ynylaniline
CID 11845914

Frequently Asked Questions

What is the IUPAC name of 4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline?
The IUPAC name of 4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline (CID 151975113) is 4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline.
What is the SMILES notation for 4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline?
The canonical SMILES for 4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline is CC(C)(C)CCCCCCCCCC#Cc1ccc(N)c(F)c1.
What is the InChIKey of 4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline?
The InChIKey is UBMOWRKLGDINGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN/c1-21(2,3)16-12-10-8-6-4-5-7-9-11-13-18-14-15-20(23)19(22)17-18/h14-15,17H,4-10,12,16,23H2,1-3H3.
What are the key properties of 4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline?
4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline has a molecular weight of 317.49 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline is sourced from PubChem (CID 151975113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).