N-[1-(1-adamantyl)ethyl]-3,4-difluoroaniline

C18H23F2N — CID 43111044

IUPACN-[1-(1-adamantyl)ethyl]-3,4-difluoroaniline
SMILESCC(Nc1ccc(F)c(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23F2N/c1-11(21-15-2-3-16(19)17(20)7-15)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,11-14,21H,4-6,8-10H2,1H3
InChIKeyXKJVMQVZBVHSKM-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.98
Rot. Bonds3

About N-[1-(1-adamantyl)ethyl]-3,4-difluoroaniline

N-[1-(1-adamantyl)ethyl]-3,4-difluoroaniline (PubChem CID 43111044) has the molecular formula C18H23F2N and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3,4-difluoroaniline.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3,4-difluoroaniline
PubChem CID43111044
Molecular FormulaC18H23F2N
Molecular Weight291.38 g/mol
Exact Mass291.18
IUPAC NameN-[1-(1-adamantyl)ethyl]-3,4-difluoroaniline
SMILESCC(Nc1ccc(F)c(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23F2N/c1-11(21-15-2-3-16(19)17(20)7-15)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,11-14,21H,4-6,8-10H2,1H3
InChIKeyXKJVMQVZBVHSKM-UHFFFAOYSA-N
XLogP4.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylaniline
CID 43110752
N-[1-(1-adamantyl)ethyl]-3,4-difluorobenzenesulfonamide
CID 3274556
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
CID 9046368
N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737036
N'-[1-(1-adamantyl)ethyl]-N-(3-chloro-4-fluorophenyl)oxamide
CID 108509156
N-[1-(1-adamantyl)ethyl]-2,5-dibromoaniline
CID 63446331
N-[1-(1-adamantyl)ethyl]-2,6-dichloroaniline
CID 65468370
N-[(1R)-1-(1-adamantyl)ethyl]-2,4-difluorobenzamide
CID 7689217
2-(3,4-difluoroanilino)propan-1-ol
CID 130502592
N-[1-(1-adamantyl)ethyl]-2,3-dimethylaniline
CID 43099908
N-[1-(1-adamantyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 18076207
N-[1-(1-adamantyl)ethyl]-2-methylpyrimidin-4-amine
CID 63535938

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3,4-difluoroaniline?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3,4-difluoroaniline (CID 43111044) is N-[1-(1-adamantyl)ethyl]-3,4-difluoroaniline.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3,4-difluoroaniline?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3,4-difluoroaniline is CC(Nc1ccc(F)c(F)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3,4-difluoroaniline?
The InChIKey is XKJVMQVZBVHSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N/c1-11(21-15-2-3-16(19)17(20)7-15)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]-3,4-difluoroaniline?
N-[1-(1-adamantyl)ethyl]-3,4-difluoroaniline has a molecular weight of 291.38 g/mol, XLogP of 4.98, 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]-3,4-difluoroaniline is sourced from PubChem (CID 43111044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).