N-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline

C19H26FN — CID 133064808

IUPACN-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline
SMILESCC(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1
InChIInChI=1S/C19H26FN/c1-13(21-18-4-2-17(20)3-5-18)9-19-10-14-6-15(11-19)8-16(7-14)12-19/h2-5,13-16,21H,6-12H2,1H3
InChIKeyZYKCGYPDAXJOQP-UHFFFAOYSA-N
MW287.42 g/mol
LogP5.23
Rot. Bonds4

About N-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline

N-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline (PubChem CID 133064808) has the molecular formula C19H26FN and a molecular weight of 287.42 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline
PubChem CID133064808
Molecular FormulaC19H26FN
Molecular Weight287.42 g/mol
Exact Mass287.20
IUPAC NameN-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline
SMILESCC(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1
InChIInChI=1S/C19H26FN/c1-13(21-18-4-2-17(20)3-5-18)9-19-10-14-6-15(11-19)8-16(7-14)12-19/h2-5,13-16,21H,6-12H2,1H3
InChIKeyZYKCGYPDAXJOQP-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-Adamantylmethyl)-3-(2,3,4-trifluorophenyl)urea
CID 56682986
N-[1-(Adamantan-1-yl)methyl]-N'-(2-fluoro-phenyl)urea
CID 108870358
N-[(Adamantan-1-yl)methyl]-N'-(4-fluoro-phenyl)thiourea
CID 8744203
N-[1-(Adamantan-1-yl)ethyl]-N'-(3-fluoro-phenyl)thiourea
CID 19651576
N-[(Adamantan-1-yl)methyl]-N'-(3-fluoro-phenyl)thiourea
CID 20173062
N-[1-(Adamantan-1-yl)ethyl]-N'-(2-fluoro-phenyl)urea
CID 108866816
N-[2-(Adamantan-1-yl)ethyl]-N'-(4-fluoro-phenyl)thiourea
CID 135393726
N-[2-(Adamantan-1-yl)ethyl]-N'-(3-fluoro-phenyl)thiourea
CID 135393727
N-(1-adamantylmethyl)-2-ethylaniline;hydrochloride
CID 137632482
N-(1-adamantylmethyl)-2-propan-2-ylaniline;hydrochloride
CID 137644824
N-(1-adamantylmethyl)-3,5-difluoroaniline;hydrochloride
CID 137658559
N-[2-(1-adamantyl)ethyl]-2-propan-2-ylaniline;hydrochloride
CID 137658956

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline?
The IUPAC name of N-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline (CID 133064808) is N-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline.
What is the SMILES notation for N-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline?
The canonical SMILES for N-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline is CC(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1.
What is the InChIKey of N-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline?
The InChIKey is ZYKCGYPDAXJOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN/c1-13(21-18-4-2-17(20)3-5-18)9-19-10-14-6-15(11-19)8-16(7-14)12-19/h2-5,13-16,21H,6-12H2,1H3.
What are the key properties of N-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline?
N-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline has a molecular weight of 287.42 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propan-2-yl]-4-fluoroaniline is sourced from PubChem (CID 133064808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).