N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline

C14H19FIN — CID 79768980

IUPACN-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline
SMILESCC1(C)CCCC(Nc2ccc(F)cc2I)C1
InChIInChI=1S/C14H19FIN/c1-14(2)7-3-4-11(9-14)17-13-6-5-10(15)8-12(13)16/h5-6,8,11,17H,3-4,7,9H2,1-2H3
InChIKeyIBHARHVTVORLQN-UHFFFAOYSA-N
MW347.22 g/mol
LogP4.81
Rot. Bonds2

About N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline

N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline (PubChem CID 79768980) has the molecular formula C14H19FIN and a molecular weight of 347.22 g/mol. Its IUPAC name is N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline.

Molecular Properties

Compound NameN-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline
PubChem CID79768980
Molecular FormulaC14H19FIN
Molecular Weight347.22 g/mol
Exact Mass347.05
IUPAC NameN-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline
SMILESCC1(C)CCCC(Nc2ccc(F)cc2I)C1
InChIInChI=1S/C14H19FIN/c1-14(2)7-3-4-11(9-14)17-13-6-5-10(15)8-12(13)16/h5-6,8,11,17H,3-4,7,9H2,1-2H3
InChIKeyIBHARHVTVORLQN-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-fluoro-2-iodoaniline
CID 79769123
N-(4-fluoro-2-iodophenyl)cyclododecanamine
CID 79759180
4-bromo-N-(3,3-dimethylcyclohexyl)-2,5-difluoroaniline
CID 107609541
4-fluoro-2-iodo-N-(3-methoxycyclohexyl)aniline
CID 79769252
4-ethyl-N-(4-fluoro-2-iodophenyl)cycloheptan-1-amine
CID 79768490
N-(4-fluoro-2-iodophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903933
N-(3,3-dimethylcyclohexyl)-6-fluoro-1H-benzimidazol-2-amine
CID 103295052
4-chloro-2-N-(3,3-dimethylcyclohexyl)benzene-1,2-diamine
CID 115469171
N-(3,3-dimethylcyclohexyl)-3,5-difluoro-2-nitroaniline
CID 115508041
N-(2-tert-butylcyclohexyl)-4-fluoro-2-iodoaniline
CID 79769068
N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
N-(4-fluoro-2-iodophenyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 104918053

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline?
The IUPAC name of N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline (CID 79768980) is N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline.
What is the SMILES notation for N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline?
The canonical SMILES for N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline is CC1(C)CCCC(Nc2ccc(F)cc2I)C1.
What is the InChIKey of N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline?
The InChIKey is IBHARHVTVORLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FIN/c1-14(2)7-3-4-11(9-14)17-13-6-5-10(15)8-12(13)16/h5-6,8,11,17H,3-4,7,9H2,1-2H3.
What are the key properties of N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline?
N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline has a molecular weight of 347.22 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylcyclohexyl)-4-fluoro-2-iodoaniline is sourced from PubChem (CID 79768980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).