2-fluoro-5-(1-isocyanatocyclopentyl)aniline

C12H13FN2O — CID 117112640

IUPAC2-fluoro-5-(1-isocyanatocyclopentyl)aniline
SMILESNc1cc(C2(N=C=O)CCCC2)ccc1F
InChIInChI=1S/C12H13FN2O/c13-10-4-3-9(7-11(10)14)12(15-8-16)5-1-2-6-12/h3-4,7H,1-2,5-6,14H2
InChIKeyTXQFRSXFPYTBHN-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.51
Rot. Bonds2

About 2-fluoro-5-(1-isocyanatocyclopentyl)aniline

2-fluoro-5-(1-isocyanatocyclopentyl)aniline (PubChem CID 117112640) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-fluoro-5-(1-isocyanatocyclopentyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-(1-isocyanatocyclopentyl)aniline
PubChem CID117112640
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name2-fluoro-5-(1-isocyanatocyclopentyl)aniline
SMILESNc1cc(C2(N=C=O)CCCC2)ccc1F
InChIInChI=1S/C12H13FN2O/c13-10-4-3-9(7-11(10)14)12(15-8-16)5-1-2-6-12/h3-4,7H,1-2,5-6,14H2
InChIKeyTXQFRSXFPYTBHN-UHFFFAOYSA-N
XLogP2.51
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(1-isocyanatocyclobutyl)phenol
CID 117113035
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-fluoro-4-(1-isocyanatocyclobutyl)-2-methylsulfanylbenzene
CID 117346810
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
CID 117350076
1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117312308
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
4-(1-isocyanatocyclopentyl)-2-methylphenol
CID 117309280
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine
CID 117465961
3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319093
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-isocyanatocyclopentyl)aniline?
The IUPAC name of 2-fluoro-5-(1-isocyanatocyclopentyl)aniline (CID 117112640) is 2-fluoro-5-(1-isocyanatocyclopentyl)aniline.
What is the SMILES notation for 2-fluoro-5-(1-isocyanatocyclopentyl)aniline?
The canonical SMILES for 2-fluoro-5-(1-isocyanatocyclopentyl)aniline is Nc1cc(C2(N=C=O)CCCC2)ccc1F.
What is the InChIKey of 2-fluoro-5-(1-isocyanatocyclopentyl)aniline?
The InChIKey is TXQFRSXFPYTBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c13-10-4-3-9(7-11(10)14)12(15-8-16)5-1-2-6-12/h3-4,7H,1-2,5-6,14H2.
What are the key properties of 2-fluoro-5-(1-isocyanatocyclopentyl)aniline?
2-fluoro-5-(1-isocyanatocyclopentyl)aniline has a molecular weight of 220.25 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-isocyanatocyclopentyl)aniline is sourced from PubChem (CID 117112640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).