N-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline

C18H23ClFN — CID 107527384

IUPACN-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline
SMILESCC(Nc1cc(F)ccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23ClFN/c1-11(21-17-7-15(20)2-3-16(17)19)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,11-14,21H,4-6,8-10H2,1H3
InChIKeyCHWBYQFIMCZKNV-UHFFFAOYSA-N
MW307.84 g/mol
LogP5.50
Rot. Bonds3

About N-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline

N-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline (PubChem CID 107527384) has the molecular formula C18H23ClFN and a molecular weight of 307.84 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline
PubChem CID107527384
Molecular FormulaC18H23ClFN
Molecular Weight307.84 g/mol
Exact Mass307.15
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline
SMILESCC(Nc1cc(F)ccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23ClFN/c1-11(21-17-7-15(20)2-3-16(17)19)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,11-14,21H,4-6,8-10H2,1H3
InChIKeyCHWBYQFIMCZKNV-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.84
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(1-adamantylmethyl)-3,5-difluoroaniline;hydrochloride
CID 137658559
N-(1-adamantylmethyl)-4-fluoroaniline
CID 4913128
N-(1-adamantylmethyl)-3-chloro-5-(trifluoromethyl)aniline;hydrochloride
CID 137655221
N-(5-chloroadamant-2-yl)-p-fluoroaniline
CID 12037667
N-[2-(adamantan-2-yl)propyl]-4-fluoroaniline
CID 132275923
N-[2-(adamantan-2-yl)butyl]-4-fluoroaniline
CID 132276148
N-[1-(adamantan-1-yl)butan-2-yl]-4-fluoro-aniline
CID 132276441
N-[2-(1-adamantyl)ethyl]-4-fluoroaniline
CID 133064775
N-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline
CID 133064808
N-(4-chlorophenyl)adamantan-2-amine
CID 15323874
N-[(adamantan-1-yl)methyl]aniline
CID 15516940
N-[2-(1-adamantyl)ethyl]aniline
CID 23008793

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline (CID 107527384) is N-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline is CC(Nc1cc(F)ccc1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline?
The InChIKey is CHWBYQFIMCZKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN/c1-11(21-17-7-15(20)2-3-16(17)19)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,11-14,21H,4-6,8-10H2,1H3.
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline?
N-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline has a molecular weight of 307.84 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-chloro-5-fluoroaniline is sourced from PubChem (CID 107527384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).